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

C23H30O3 — CID 129193807

IUPAC(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CCC2C1(C)OCCO1
InChIInChI=1S/C23H30O3/c1-14-4-6-16-15(12-14)5-7-17-18-8-9-20(23(3)25-10-11-26-23)22(18,2)13-19(24)21(16)17/h4,6,12,17-18,20-21H,5,7-11,13H2,1-3H3/t17?,18?,20?,21?,22-/m0/s1
InChIKeySVNYOQQZBCHMIR-SHTBAORNSA-N
MW354.49 g/mol
LogP4.41
Rot. Bonds1

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

(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (PubChem CID 129193807) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
PubChem CID129193807
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CCC2C1(C)OCCO1
InChIInChI=1S/C23H30O3/c1-14-4-6-16-15(12-14)5-7-17-18-8-9-20(23(3)25-10-11-26-23)22(18,2)13-19(24)21(16)17/h4,6,12,17-18,20-21H,5,7-11,13H2,1-3H3/t17?,18?,20?,21?,22-/m0/s1
InChIKeySVNYOQQZBCHMIR-SHTBAORNSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (CID 129193807) is (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is Cc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CCC2C1(C)OCCO1.
What is the InChIKey of (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The InChIKey is SVNYOQQZBCHMIR-SHTBAORNSA-N. The full InChI is InChI=1S/C23H30O3/c1-14-4-6-16-15(12-14)5-7-17-18-8-9-20(23(3)25-10-11-26-23)22(18,2)13-19(24)21(16)17/h4,6,12,17-18,20-21H,5,7-11,13H2,1-3H3/t17?,18?,20?,21?,22-/m0/s1.
What are the key properties of (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one has a molecular weight of 354.49 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 129193807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).