(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C23H32O3 — CID 58483154

IUPAC(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1([C@H]2CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4CC[C@@]32C)OCCO1
InChIInChI=1S/C23H32O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h8,10,14,17-20H,4-7,9,11-13H2,1-3H3/t17?,18?,19?,20-,21-,22-/m0/s1
InChIKeyFORMWQZGDQHICS-OPBBSMSLSA-N
MW356.51 g/mol
LogP4.67
Rot. Bonds1

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

(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 58483154) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID58483154
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1([C@H]2CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4CC[C@@]32C)OCCO1
InChIInChI=1S/C23H32O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h8,10,14,17-20H,4-7,9,11-13H2,1-3H3/t17?,18?,19?,20-,21-,22-/m0/s1
InChIKeyFORMWQZGDQHICS-OPBBSMSLSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
(10R,13S,17S)-10,13-dimethyl-17-penta-2,3-dien-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54258711
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 88682489
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 148548021

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 58483154) is (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC1([C@H]2CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4CC[C@@]32C)OCCO1.
What is the InChIKey of (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FORMWQZGDQHICS-OPBBSMSLSA-N. The full InChI is InChI=1S/C23H32O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h8,10,14,17-20H,4-7,9,11-13H2,1-3H3/t17?,18?,19?,20-,21-,22-/m0/s1.
What are the key properties of (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 356.51 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58483154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).