{[(1R,9S,10S,14S,17E,18S,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-ylidene]amino}urea

• ChemBase ID: 184455
• Molecular Formular: C28H46N4O3
• Molecular Mass: 486.68984
• Monoisotopic Mass: 486.35699135
• SMILES: N12[C@H]([C@](C3C([C@H]4[C@H](C5[C@@H](C6([C@@H](/C(=N/NC(=O)N)/C5)CC(CC6)O)C)C4)CC3)C1)(O)C)CCC(C2)C
• Canonical SMILES: OC1CCC2([C@H](C1)/C(=N/NC(=O)N)/CC1[C@@H]2C[C@@H]2[C@H]1CCC1C2CN2CC(C)CC[C@H]2[C@@]1(C)O)C
• InChI: InChI=1S/C28H46N4O3/c1-15-4-7-25-28(3,35)21-6-5-17-18(20(21)14-32(25)13-15)11-22-19(17)12-24(30-31-26(29)34)23-10-16(33)8-9-27(22,23)2/h15-23,25,33,35H,4-14H2,1-3H3,(H3,29,31,34)/b30-24+/t15?,16?,17-,18-,19?,20?,21?,22+,23-,25+,27?,28+/m1/s1
• InChIKey: UILOSARPFFZCST-APRJCMGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,9S,10S,14S,17E,18S,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-17-ylidene]amino}urea
• IUPAC Traditional name: [(1R,9S,10S,14S,17E,18S,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-17-ylidene]aminourea

Database IDs

• PubChem SID: 164240365
• PubChem CID: 16395978

CALCULATED PROPERTIES

• Acid pKa: 11.916005
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1793572
• LogD (pH = 7.4): -0.6856976
• Log P: 2.1301377
• Molar Refractivity: 136.0582 cm^3
• Polarizability: 53.76964 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: E/Z Isomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds