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

C20H26O4 — CID 2825502

IUPAC(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
SMILESCC(=O)OC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h11,15-17H,3-10H2,1-2H3
InChIKeyNCBJBWZNGJCNQP-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.38
Rot. Bonds1

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

(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate (PubChem CID 2825502) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate.

Molecular Properties

Compound Name(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
PubChem CID2825502
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
SMILESCC(=O)OC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h11,15-17H,3-10H2,1-2H3
InChIKeyNCBJBWZNGJCNQP-UHFFFAOYSA-N
XLogP3.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate
CID 118718625
[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
CID 54003853
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 154409602
(8R,9S,10S,13S,14S)-13-methyl-10-propan-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174602858
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526

Frequently Asked Questions

What is the IUPAC name of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate?
The IUPAC name of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate (CID 2825502) is (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate.
What is the SMILES notation for (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate?
The canonical SMILES for (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate is CC(=O)OC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12.
What is the InChIKey of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate?
The InChIKey is NCBJBWZNGJCNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h11,15-17H,3-10H2,1-2H3.
What are the key properties of (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate?
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate has a molecular weight of 330.42 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate is sourced from PubChem (CID 2825502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).