(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C30H38O4S — CID 102195073

IUPAC(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCOc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]23)cc1
InChIInChI=1S/C30H38O4S/c1-28-12-8-21(31)16-20(28)17-25(35-18-19-4-6-22(33-3)7-5-19)27-23(28)9-13-29(2)24(27)10-14-30(29)15-11-26(32)34-30/h4-7,16,23-25,27H,8-15,17-18H2,1-3H3/t23-,24-,25+,27+,28-,29-,30+/m0/s1
InChIKeyJAYGBGACQOAETE-UMGNJVETSA-N
MW494.70 g/mol
LogP6.51
Rot. Bonds4

About (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 102195073) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID102195073
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Name(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCOc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]23)cc1
InChIInChI=1S/C30H38O4S/c1-28-12-8-21(31)16-20(28)17-25(35-18-19-4-6-22(33-3)7-5-19)27-23(28)9-13-29(2)24(27)10-14-30(29)15-11-26(32)34-30/h4-7,16,23-25,27H,8-15,17-18H2,1-3H3/t23-,24-,25+,27+,28-,29-,30+/m0/s1
InChIKeyJAYGBGACQOAETE-UMGNJVETSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 102195073) is (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is COc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]23)cc1.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is JAYGBGACQOAETE-UMGNJVETSA-N. The full InChI is InChI=1S/C30H38O4S/c1-28-12-8-21(31)16-20(28)17-25(35-18-19-4-6-22(33-3)7-5-19)27-23(28)9-13-29(2)24(27)10-14-30(29)15-11-26(32)34-30/h4-7,16,23-25,27H,8-15,17-18H2,1-3H3/t23-,24-,25+,27+,28-,29-,30+/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 494.70 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 102195073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).