(1R,6S,9S,10S,11R,14S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

• ChemBase ID: 119011
• Molecular Formular: C33H53NO8
• Molecular Mass: 591.77582
• Monoisotopic Mass: 591.37711766
• SMILES: N12[C@H]([C@]([C@H]3C([C@H]4[C@H](C5[C@@H]([C@@]6([C@@H](C(=O)C5)C[C@H](OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC6)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
• Canonical SMILES: OC[C@H]1OC(O[C@@H]2CC[C@]3([C@H](C2)C(=O)CC2[C@@H]3C[C@@H]3[C@H]2CC[C@@H]2C3CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17+,18+,19+,20?,21?,22+,23-,24+,26+,27-,28+,29-,30+,31?,32+,33-/m0/s1
• InChIKey: DHQFYEJMFMYGCV-SGZCSSJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S,9S,10S,11R,14S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-17-one
• IUPAC Traditional name: (1R,6S,9S,10S,11R,14S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-17-one
• Synonyms: (3R,4aS,6bS,8aR,9S,9aS,12S,15bR,16aS,16bR)-9-hydroxy-9,12,16b-trimethyl-3-(((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)docosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b] isoquinolin-5(15bH)-one

Database IDs

• PubChem SID: 162107300
• PubChem CID: 16394486

CALCULATED PROPERTIES

• Acid pKa: 12.207853
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.9952582
• LogD (pH = 7.4): -0.9730255
• Log P: 1.4496944
• Molar Refractivity: 154.8718 cm^3
• Polarizability: 62.548817 Å^3
• Polar Surface Area: 139.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false