10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]

C29H50S2 — CID 541124

IUPAC10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]
SMILESCC(C)CCCC(C)C1CCC2C3CC4(SCCS4)C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C29H50S2/c1-20(2)9-8-10-21(3)23-12-13-24-22-19-29(30-17-18-31-29)26-11-6-7-15-28(26,5)25(22)14-16-27(23,24)4/h20-26H,6-19H2,1-5H3
InChIKeyJDSZAEGZNJDHFY-UHFFFAOYSA-N
MW462.85 g/mol
LogP9.28
Rot. Bonds5

About 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]

10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] (PubChem CID 541124) has the molecular formula C29H50S2 and a molecular weight of 462.85 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane].

Molecular Properties

Compound Name10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]
PubChem CID541124
Molecular FormulaC29H50S2
Molecular Weight462.85 g/mol
Exact Mass462.34
IUPAC Name10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]
SMILESCC(C)CCCC(C)C1CCC2C3CC4(SCCS4)C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C29H50S2/c1-20(2)9-8-10-21(3)23-12-13-24-22-19-29(30-17-18-31-29)26-11-6-7-15-28(26,5)25(22)14-16-27(23,24)4/h20-26H,6-19H2,1-5H3
InChIKeyJDSZAEGZNJDHFY-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] with MolForge

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Related Compounds

(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 21610098
(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154715557
(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyloctylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 168266629
10,13-Dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]
CID 15537734
(8R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878114
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878223
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134936379
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiane]
CID 134937017
(5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134937872
3-beta-Iodo-6,6-ethylenedithio-5-alpha-cholestane
CID 3071399
3-beta-Chloro-6,6-ethylenedithio-5-alpha-cholestane
CID 3071401
3-beta-Iodo-6,6-ethylene-alpha-sulfinyl-beta-thio-5-alpha-cholestane
CID 3077059

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]?
The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] (CID 541124) is 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane].
What is the SMILES notation for 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]?
The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] is CC(C)CCCC(C)C1CCC2C3CC4(SCCS4)C4CCCCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]?
The InChIKey is JDSZAEGZNJDHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50S2/c1-20(2)9-8-10-21(3)23-12-13-24-22-19-29(30-17-18-31-29)26-11-6-7-15-28(26,5)25(22)14-16-27(23,24)4/h20-26H,6-19H2,1-5H3.
What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane]?
10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] has a molecular weight of 462.85 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] is sourced from PubChem (CID 541124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).