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

C20H26O4 — CID 56639338

IUPAC[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O4/c1-11(21)24-18-10-15-12(9-17(18)22)3-4-14-13(15)7-8-20(2)16(14)5-6-19(20)23/h9,13-16,18H,3-8,10H2,1-2H3/t13-,14+,15-,16-,18?,20-/m0/s1
InChIKeyDNNMSXWIFRZXTO-HZIWXHJKSA-N
MW330.42 g/mol
LogP3.24
Rot. Bonds1

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

[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 56639338) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID56639338
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O4/c1-11(21)24-18-10-15-12(9-17(18)22)3-4-14-13(15)7-8-20(2)16(14)5-6-19(20)23/h9,13-16,18H,3-8,10H2,1-2H3/t13-,14+,15-,16-,18?,20-/m0/s1
InChIKeyDNNMSXWIFRZXTO-HZIWXHJKSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(2S,8R,9S,10R,13S,14S)-2-deuterio-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155614796
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45376132
[(3S,8R,9S,13S,14S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10860061
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 14777455
[(6R)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 23644996
(1S,8R,9S,10R,13S,14S)-1-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70271285
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166
[(1Z)-1-[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
CID 177467717
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate (CID 56639338) is [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate is CC(=O)OC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is DNNMSXWIFRZXTO-HZIWXHJKSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(21)24-18-10-15-12(9-17(18)22)3-4-14-13(15)7-8-20(2)16(14)5-6-19(20)23/h9,13-16,18H,3-8,10H2,1-2H3/t13-,14+,15-,16-,18?,20-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate?
[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 330.42 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 56639338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).