(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H34O3 — CID 70071642

IUPAC(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C=C[C@]23C)OCCO1
InChIInChI=1S/C23H34O3/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/h9,11,15,17-20H,4-8,10,12-14H2,1-3H3/t15-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyRMHLXBPPJWTOLO-AWZNDACSSA-N
MW358.52 g/mol
LogP4.75
Rot. Bonds1

About (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70071642) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70071642
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C=C[C@]23C)OCCO1
InChIInChI=1S/C23H34O3/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/h9,11,15,17-20H,4-8,10,12-14H2,1-3H3/t15-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyRMHLXBPPJWTOLO-AWZNDACSSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70071642) is (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C=C[C@]23C)OCCO1.
What is the InChIKey of (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RMHLXBPPJWTOLO-AWZNDACSSA-N. The full InChI is InChI=1S/C23H34O3/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/h9,11,15,17-20H,4-8,10,12-14H2,1-3H3/t15-,17+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.52 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70071642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).