10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]

C21H34S2 — CID 543605

IUPAC10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]
SMILESCC12CCC3C(CCC4CCCCC43C)C1CC1(C2)SCCS1
InChIInChI=1S/C21H34S2/c1-19-10-8-17-16(7-6-15-5-3-4-9-20(15,17)2)18(19)13-21(14-19)22-11-12-23-21/h15-18H,3-14H2,1-2H3
InChIKeyZOLPVFXOXCUNAF-UHFFFAOYSA-N
MW350.64 g/mol
LogP6.60
Rot. Bonds

About 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]

10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane] (PubChem CID 543605) has the molecular formula C21H34S2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane].

Molecular Properties

Compound Name10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]
PubChem CID543605
Molecular FormulaC21H34S2
Molecular Weight350.64 g/mol
Exact Mass350.21
IUPAC Name10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]
SMILESCC12CCC3C(CCC4CCCCC43C)C1CC1(C2)SCCS1
InChIInChI=1S/C21H34S2/c1-19-10-8-17-16(7-6-15-5-3-4-9-20(15,17)2)18(19)13-21(14-19)22-11-12-23-21/h15-18H,3-14H2,1-2H3
InChIKeyZOLPVFXOXCUNAF-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
CID 134878684
(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
5alpha-Cholestan-6-one, cyclic ethylene mercaptole
CID 541124
5alpha-Androstan-12-one, cyclic ethylene mercaptole
CID 541470
Androstan-3-one, cyclic 1,2-ethanediyl mercaptole, (5alpha)-
CID 556887

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]?
The IUPAC name of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane] (CID 543605) is 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane].
What is the SMILES notation for 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]?
The canonical SMILES for 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane] is CC12CCC3C(CCC4CCCCC43C)C1CC1(C2)SCCS1.
What is the InChIKey of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]?
The InChIKey is ZOLPVFXOXCUNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34S2/c1-19-10-8-17-16(7-6-15-5-3-4-9-20(15,17)2)18(19)13-21(14-19)22-11-12-23-21/h15-18H,3-14H2,1-2H3.
What are the key properties of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane]?
10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane] has a molecular weight of 350.64 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-16,2'-1,3-dithiolane] is sourced from PubChem (CID 543605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).