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

C20H32S — CID 99567170

IUPAC(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1
InChIInChI=1S/C20H32S/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19)13-21-20/h14-17H,3-13H2,1-2H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyGNGCLVAAJKWTTQ-PAPWGAKMSA-N
MW304.54 g/mol
LogP5.90
Rot. Bonds

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

(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane] (PubChem CID 99567170) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane].

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
PubChem CID99567170
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1
InChIInChI=1S/C20H32S/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19)13-21-20/h14-17H,3-13H2,1-2H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyGNGCLVAAJKWTTQ-PAPWGAKMSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
CID 124902285
CID 124902285
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5R,8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 7074702
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 99568843
(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11871990
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(3aS,3bR,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-1,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydrophenanthro[1,2-c]thiophene
CID 14541662
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]?
The IUPAC name of (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane] (CID 99567170) is (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane].
What is the SMILES notation for (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]?
The canonical SMILES for (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane] is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1.
What is the InChIKey of (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]?
The InChIKey is GNGCLVAAJKWTTQ-PAPWGAKMSA-N. The full InChI is InChI=1S/C20H32S/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19)13-21-20/h14-17H,3-13H2,1-2H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]?
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane] has a molecular weight of 304.54 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane] is sourced from PubChem (CID 99567170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).