(1R,9S,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

• ChemBase ID: 205031
• Molecular Formular: C27H42O4
• Molecular Mass: 430.61998
• Monoisotopic Mass: 430.30830982
• SMILES: [C@]12(C3C(OC(=C3C)CC[C@H](CO)C)CC1[C@H]1C([C@@]3([C@@H](CC1)C[C@H](CC3)O)C)CC2=O)C
• Canonical SMILES: OC[C@@H](CCC1=C(C)C2C(O1)CC1[C@]2(C)C(=O)CC2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1)O)C
• InChI: InChI=1S/C27H42O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h15,17-21,23,25,28-29H,5-14H2,1-4H3/t15-,17+,18+,19-,20?,21?,23?,25?,26+,27-/m1/s1
• InChIKey: YHGXHXTZNBXLKF-SZVQTQNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-10-one
• IUPAC Traditional name: (1R,9S,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-10-one

Database IDs

• PubChem SID: 164260941
• PubChem CID: 16401280

CALCULATED PROPERTIES

• Acid pKa: 17.490805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.582766
• LogD (pH = 7.4): 3.582766
• Log P: 3.582766
• Molar Refractivity: 123.2901 cm^3
• Polarizability: 48.574394 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds