(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C23H34O3 — CID 58765090

IUPAC(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC(CCOCCO)[C@@H]2O
InChIInChI=1S/C23H34O3/c1-15-3-5-18-16(13-15)4-6-20-19(18)7-9-23(2)21(20)14-17(22(23)25)8-11-26-12-10-24/h3,5,13,17,19-22,24-25H,4,6-12,14H2,1-2H3/t17?,19?,20?,21?,22-,23-/m0/s1
InChIKeyGGIOPVOLWNNOEX-VCSRSDQLSA-N
MW358.52 g/mol
LogP3.84
Rot. Bonds5

About (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 58765090) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID58765090
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC(CCOCCO)[C@@H]2O
InChIInChI=1S/C23H34O3/c1-15-3-5-18-16(13-15)4-6-20-19(18)7-9-23(2)21(20)14-17(22(23)25)8-11-26-12-10-24/h3,5,13,17,19-22,24-25H,4,6-12,14H2,1-2H3/t17?,19?,20?,21?,22-,23-/m0/s1
InChIKeyGGIOPVOLWNNOEX-VCSRSDQLSA-N
XLogP3.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol 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 (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 58765090) is (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is Cc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC(CCOCCO)[C@@H]2O.
What is the InChIKey of (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is GGIOPVOLWNNOEX-VCSRSDQLSA-N. The full InChI is InChI=1S/C23H34O3/c1-15-3-5-18-16(13-15)4-6-20-19(18)7-9-23(2)21(20)14-17(22(23)25)8-11-26-12-10-24/h3,5,13,17,19-22,24-25H,4,6-12,14H2,1-2H3/t17?,19?,20?,21?,22-,23-/m0/s1.
What are the key properties of (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 358.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 58765090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).