(1S,2R,5R,6R,9R,10S,13R,14S,17S)-2,5,10,13,18,18-hexamethyl-17-[(methylsulfanyl)methoxy]-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-19-ene

• ChemBase ID: 305022
• Molecular Formular: C32H54OS
• Molecular Mass: 486.83556
• Monoisotopic Mass: 486.38953735
• SMILES: C1[C@@H](C(C2=CC[C@H]3[C@]([C@@H]2C1)(CC[C@@]1([C@@]3(CC[C@]2([C@H]1CC[C@@H]2C(C)C)C)C)C)C)(C)C)OCSC
• Canonical SMILES: CSCO[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@]3([C@H]2CC[C@@H]3C(C)C)C)C)C1(C)C
• InChI: InChI=1S/C32H54OS/c1-21(2)22-10-13-25-29(22,5)16-18-32(8)26-14-11-23-24(30(26,6)17-19-31(25,32)7)12-15-27(28(23,3)4)33-20-34-9/h11,21-22,24-27H,10,12-20H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1
• InChIKey: AMYSBWBXBSBYAL-BFIMAXGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,6R,9R,10S,13R,14S,17S)-2,5,10,13,18,18-hexamethyl-17-[(methylsulfanyl)methoxy]-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-19-ene
• IUPAC Traditional name: (1S,2R,5R,6R,9R,10S,13R,14S,17S)-6-isopropyl-2,5,10,13,18,18-hexamethyl-17-[(methylsulfanyl)methoxy]pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-19-ene
• Synonyms: NPD-N; Simiarenol methylthiomethyl ether

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.730651
• LogD (pH = 7.4): 8.730651
• Log P: 8.730651
• Molar Refractivity: 148.7986 cm^3
• Polarizability: 59.602467 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder