[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate

C23H32O4 — CID 70618295

IUPAC[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate
SMILESCCC(=O)OC[C@]12CCC(=O)C(C)=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H32O4/c1-4-21(26)27-13-23-12-10-19(24)14(2)16(23)6-5-15-17-7-8-20(25)22(17,3)11-9-18(15)23/h15,17-18H,4-13H2,1-3H3/t15-,17-,18+,22-,23+/m0/s1
InChIKeyOGYOTZBXXMNOLQ-VMKBOFRCSA-N
MW372.51 g/mol
LogP4.41
Rot. Bonds3

About [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate

[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate (PubChem CID 70618295) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate
PubChem CID70618295
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate
SMILESCCC(=O)OC[C@]12CCC(=O)C(C)=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H32O4/c1-4-21(26)27-13-23-12-10-19(24)14(2)16(23)6-5-15-17-7-8-20(25)22(17,3)11-9-18(15)23/h15,17-18H,4-13H2,1-3H3/t15-,17-,18+,22-,23+/m0/s1
InChIKeyOGYOTZBXXMNOLQ-VMKBOFRCSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate with MolForge

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Related Compounds

acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-4,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734746
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 54342612
[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70628755
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
CID 58356492
CID 58356492
(8R,9R,10R,13S,14S)-4-(methoxymethylsulfanyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67864265
17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 72585633

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate?
The IUPAC name of [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate (CID 70618295) is [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate is CCC(=O)OC[C@]12CCC(=O)C(C)=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate?
The InChIKey is OGYOTZBXXMNOLQ-VMKBOFRCSA-N. The full InChI is InChI=1S/C23H32O4/c1-4-21(26)27-13-23-12-10-19(24)14(2)16(23)6-5-15-17-7-8-20(25)22(17,3)11-9-18(15)23/h15,17-18H,4-13H2,1-3H3/t15-,17-,18+,22-,23+/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate?
[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate has a molecular weight of 372.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate is sourced from PubChem (CID 70618295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).