(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C26H40O3 — CID 70958620

IUPAC(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@H]1CCC2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC4OCCO4)C(=O)C[C@@H]32)C1
InChIInChI=1S/C26H40O3/c1-16-7-9-25(3)18(13-16)5-6-19-20(25)8-10-26(4)21(19)15-22(27)24(26)17(2)14-23-28-11-12-29-23/h5,16-17,19-21,23-24H,6-15H2,1-4H3/t16-,17+,19+,20-,21-,24-,25?,26-/m0/s1
InChIKeyNSGUGLIAQJNTFQ-KRFHSKTKSA-N
MW400.60 g/mol
LogP5.78
Rot. Bonds3

About (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 70958620) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID70958620
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@H]1CCC2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC4OCCO4)C(=O)C[C@@H]32)C1
InChIInChI=1S/C26H40O3/c1-16-7-9-25(3)18(13-16)5-6-19-20(25)8-10-26(4)21(19)15-22(27)24(26)17(2)14-23-28-11-12-29-23/h5,16-17,19-21,23-24H,6-15H2,1-4H3/t16-,17+,19+,20-,21-,24-,25?,26-/m0/s1
InChIKeyNSGUGLIAQJNTFQ-KRFHSKTKSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 70958620) is (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is C[C@H]1CCC2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC4OCCO4)C(=O)C[C@@H]32)C1.
What is the InChIKey of (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is NSGUGLIAQJNTFQ-KRFHSKTKSA-N. The full InChI is InChI=1S/C26H40O3/c1-16-7-9-25(3)18(13-16)5-6-19-20(25)8-10-26(4)21(19)15-22(27)24(26)17(2)14-23-28-11-12-29-23/h5,16-17,19-21,23-24H,6-15H2,1-4H3/t16-,17+,19+,20-,21-,24-,25?,26-/m0/s1.
What are the key properties of (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 400.60 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 70958620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).