(1S,4S,8S,9S,13R,16R)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol

• ChemBase ID: 205135
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](CC4)O)C)CC2)C[C@H]2[C@@H]1C(=C(O2)CC[C@@H](CO)C)C)C
• Canonical SMILES: OC[C@H](CCC1=C(C)[C@H]2[C@@H](O1)CC1[C@]2(C)CCC2[C@H]1CC=C1[C@]2(C)CC[C@H](C1)O)C
• InChI: InChI=1S/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19+,20+,21?,22?,24-,25-,26-,27-/m0/s1
• InChIKey: KIDQUNOGEXTBNB-OESQZBNMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261045
• PubChem CID: 16401302

CALCULATED PROPERTIES

• Acid pKa: 17.490805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8444698
• LogD (pH = 7.4): 3.84447
• Log P: 3.84447
• Molar Refractivity: 123.4469 cm^3
• Polarizability: 48.266884 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds