(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol

C18H30OS — CID 134882334

IUPAC(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol
SMILESC[C@]12CCC3C(CC[C@H]4CCSC[C@]34C)C1CC[C@@H]2O
InChIInChI=1S/C18H30OS/c1-17-9-7-15-13(14(17)5-6-16(17)19)4-3-12-8-10-20-11-18(12,15)2/h12-16,19H,3-11H2,1-2H3/t12-,13?,14?,15?,16-,17-,18-/m0/s1
InChIKeyZWVMXZWVMXTSAI-DPIMCQIVSA-N
MW294.50 g/mol
LogP4.34
Rot. Bonds

About (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol

(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol (PubChem CID 134882334) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol.

Molecular Properties

Compound Name(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol
PubChem CID134882334
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol
SMILESC[C@]12CCC3C(CC[C@H]4CCSC[C@]34C)C1CC[C@@H]2O
InChIInChI=1S/C18H30OS/c1-17-9-7-15-13(14(17)5-6-16(17)19)4-3-12-8-10-20-11-18(12,15)2/h12-16,19H,3-11H2,1-2H3/t12-,13?,14?,15?,16-,17-,18-/m0/s1
InChIKeyZWVMXZWVMXTSAI-DPIMCQIVSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol with MolForge

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Related Compounds

(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-thiirane]-17-ol
CID 25423307
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
CID 125028227
(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol
CID 122361348
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061

Frequently Asked Questions

What is the IUPAC name of (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol?
The IUPAC name of (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol (CID 134882334) is (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol.
What is the SMILES notation for (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol?
The canonical SMILES for (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol is C[C@]12CCC3C(CC[C@H]4CCSC[C@]34C)C1CC[C@@H]2O.
What is the InChIKey of (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol?
The InChIKey is ZWVMXZWVMXTSAI-DPIMCQIVSA-N. The full InChI is InChI=1S/C18H30OS/c1-17-9-7-15-13(14(17)5-6-16(17)19)4-3-12-8-10-20-11-18(12,15)2/h12-16,19H,3-11H2,1-2H3/t12-,13?,14?,15?,16-,17-,18-/m0/s1.
What are the key properties of (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol?
(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol has a molecular weight of 294.50 g/mol, XLogP of 4.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol is sourced from PubChem (CID 134882334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).