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

C24H32O4 — CID 91147800

IUPAC(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC(=O)C1=CC2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]34CCC(=O)O4)C12
InChIInChI=1S/C24H32O4/c1-14(25)17-13-15-12-16(26)4-8-22(15,2)18-5-9-23(3)19(21(17)18)6-10-24(23)11-7-20(27)28-24/h13,15,18-19,21H,4-12H2,1-3H3/t15?,18?,19?,21?,22-,23-,24+/m0/s1
InChIKeyKVZXXMFEMHNQKF-DIJLSCIPSA-N
MW384.52 g/mol
LogP4.41
Rot. Bonds1

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

(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 91147800) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID91147800
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC(=O)C1=CC2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]34CCC(=O)O4)C12
InChIInChI=1S/C24H32O4/c1-14(25)17-13-15-12-16(26)4-8-22(15,2)18-5-9-23(3)19(21(17)18)6-10-24(23)11-7-20(27)28-24/h13,15,18-19,21H,4-12H2,1-3H3/t15?,18?,19?,21?,22-,23-,24+/m0/s1
InChIKeyKVZXXMFEMHNQKF-DIJLSCIPSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91596773
S-[(13R,14S)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90878891
(10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl) acetate
CID 3780168
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
S-[(3S,7R,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 132580899
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde
CID 122683360
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
(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
(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,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 91147800) is (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CC(=O)C1=CC2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]34CCC(=O)O4)C12.
What is the InChIKey of (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is KVZXXMFEMHNQKF-DIJLSCIPSA-N. The full InChI is InChI=1S/C24H32O4/c1-14(25)17-13-15-12-16(26)4-8-22(15,2)18-5-9-23(3)19(21(17)18)6-10-24(23)11-7-20(27)28-24/h13,15,18-19,21H,4-12H2,1-3H3/t15?,18?,19?,21?,22-,23-,24+/m0/s1.
What are the key properties of (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 384.52 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 91147800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).