(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol

C25H38OS4 — CID 99577198

IUPAC(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)SCCS6)SCCS1
InChIInChI=1S/C25H38OS4/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h14,17-21,26H,4-13,15H2,1-3H3/t17-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKeyXJYRXAXQNINNPC-CXJHFUFTSA-N
MW482.85 g/mol
LogP6.91
Rot. Bonds1

About (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol

(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol (PubChem CID 99577198) has the molecular formula C25H38OS4 and a molecular weight of 482.85 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol
PubChem CID99577198
Molecular FormulaC25H38OS4
Molecular Weight482.85 g/mol
Exact Mass482.18
IUPAC Name(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)SCCS6)SCCS1
InChIInChI=1S/C25H38OS4/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h14,17-21,26H,4-13,15H2,1-3H3/t17-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKeyXJYRXAXQNINNPC-CXJHFUFTSA-N
XLogP6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 99569636
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
(8S,9S,10R,13S,14S,17S)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 22983676
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(8S,9S,10R,11R,13S,14S,16R,17S)-16-fluoro-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 67024757
CID 10788189
CID 10788189
(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225
(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde
CID 10967523
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol?
The IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol (CID 99577198) is (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol?
The canonical SMILES for (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol is CC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)SCCS6)SCCS1.
What is the InChIKey of (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol?
The InChIKey is XJYRXAXQNINNPC-CXJHFUFTSA-N. The full InChI is InChI=1S/C25H38OS4/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h14,17-21,26H,4-13,15H2,1-3H3/t17-,18-,19+,20-,21+,22-,23-/m0/s1.
What are the key properties of (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol?
(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol has a molecular weight of 482.85 g/mol, XLogP of 6.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol is sourced from PubChem (CID 99577198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).