10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol

C32H42N2OS — CID 143830028

IUPAC10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol
SMILESC=C1C=CC2(C)C(=C1)CCC1C2C(O)CC2(C)C(C(=C)CSc3nc(/C=C\C(=C)C)c(C)[nH]3)CCC12
InChIInChI=1S/C32H42N2OS/c1-19(2)8-13-27-22(5)33-30(34-27)36-18-21(4)25-11-12-26-24-10-9-23-16-20(3)14-15-31(23,6)29(24)28(35)17-32(25,26)7/h8,13-16,24-26,28-29,35H,1,3-4,9-12,17-18H2,2,5-7H3,(H,33,34)/b13-8-
InChIKeyKNTDCANNMLXNJO-JYRVWZFOSA-N
MW502.77 g/mol
LogP7.84
Rot. Bonds6

About 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol

10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol (PubChem CID 143830028) has the molecular formula C32H42N2OS and a molecular weight of 502.77 g/mol. Its IUPAC name is 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol
PubChem CID143830028
Molecular FormulaC32H42N2OS
Molecular Weight502.77 g/mol
Exact Mass502.30
IUPAC Name10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol
SMILESC=C1C=CC2(C)C(=C1)CCC1C2C(O)CC2(C)C(C(=C)CSc3nc(/C=C\C(=C)C)c(C)[nH]3)CCC12
InChIInChI=1S/C32H42N2OS/c1-19(2)8-13-27-22(5)33-30(34-27)36-18-21(4)25-11-12-26-24-10-9-23-16-20(3)14-15-31(23,6)29(24)28(35)17-32(25,26)7/h8,13-16,24-26,28-29,35H,1,3-4,9-12,17-18H2,2,5-7H3,(H,33,34)/b13-8-
InChIKeyKNTDCANNMLXNJO-JYRVWZFOSA-N
XLogP7.84
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol with MolForge

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Related Compounds

2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616
methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine
CID 143830354
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70991462
17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830186
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol?
The IUPAC name of 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol (CID 143830028) is 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol?
The canonical SMILES for 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol is C=C1C=CC2(C)C(=C1)CCC1C2C(O)CC2(C)C(C(=C)CSc3nc(/C=C\C(=C)C)c(C)[nH]3)CCC12.
What is the InChIKey of 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol?
The InChIKey is KNTDCANNMLXNJO-JYRVWZFOSA-N. The full InChI is InChI=1S/C32H42N2OS/c1-19(2)8-13-27-22(5)33-30(34-27)36-18-21(4)25-11-12-26-24-10-9-23-16-20(3)14-15-31(23,6)29(24)28(35)17-32(25,26)7/h8,13-16,24-26,28-29,35H,1,3-4,9-12,17-18H2,2,5-7H3,(H,33,34)/b13-8-.
What are the key properties of 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol?
10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol has a molecular weight of 502.77 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-3-methylidene-17-[3-[[5-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1H-imidazol-2-yl]sulfanyl]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 143830028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).