S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate

C23H30O4S — CID 59409133

IUPACS-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate
SMILESCC12C(=CC(=O)CC1SC=O)CCC1C2CCC2(C)C1CCC21CCC(=O)O1
InChIInChI=1S/C23H30O4S/c1-21-8-5-18-16(17(21)6-9-23(21)10-7-20(26)27-23)4-3-14-11-15(25)12-19(28-13-24)22(14,18)2/h11,13,16-19H,3-10,12H2,1-2H3
InChIKeyOKUMIZZXXXRLLB-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.50
Rot. Bonds2

About S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate

S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate (PubChem CID 59409133) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate.

Molecular Properties

Compound NameS-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate
PubChem CID59409133
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC NameS-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate
SMILESCC12C(=CC(=O)CC1SC=O)CCC1C2CCC2(C)C1CCC21CCC(=O)O1
InChIInChI=1S/C23H30O4S/c1-21-8-5-18-16(17(21)6-9-23(21)10-7-20(26)27-23)4-3-14-11-15(25)12-19(28-13-24)22(14,18)2/h11,13,16-19H,3-10,12H2,1-2H3
InChIKeyOKUMIZZXXXRLLB-UHFFFAOYSA-N
XLogP4.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate with MolForge

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Related Compounds

(10R,13S,17S)-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 18594033
(8R,9S,10S,13R,14R,17R)-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 11888958
(8R,9R,10R,13S,14S,17R)-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 7076287
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 88984992
11-hydroxy-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 21133122
(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110
CID 10788189
CID 10788189
(10R,13S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 17386583
(3R,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 124902421
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382

Frequently Asked Questions

What is the IUPAC name of S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate?
The IUPAC name of S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate (CID 59409133) is S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate.
What is the SMILES notation for S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate?
The canonical SMILES for S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate is CC12C(=CC(=O)CC1SC=O)CCC1C2CCC2(C)C1CCC21CCC(=O)O1.
What is the InChIKey of S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate?
The InChIKey is OKUMIZZXXXRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-21-8-5-18-16(17(21)6-9-23(21)10-7-20(26)27-23)4-3-14-11-15(25)12-19(28-13-24)22(14,18)2/h11,13,16-19H,3-10,12H2,1-2H3.
What are the key properties of S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate?
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate has a molecular weight of 402.56 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate is sourced from PubChem (CID 59409133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).