(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid

C33H52O3 — CID 157341951

IUPAC(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid
SMILESCCC[C@@H](CCCCCCCCCC1Cc2cc(C)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12)C(=O)O
InChIInChI=1S/C33H52O3/c1-4-12-24(32(35)36)13-10-8-6-5-7-9-11-14-25-22-26-21-23(2)15-16-27(26)28-19-20-33(3)29(31(25)28)17-18-30(33)34/h15-16,21,24-25,28-31,34H,4-14,17-20,22H2,1-3H3,(H,35,36)/t24-,25?,28?,29?,30-,31?,33-/m0/s1
InChIKeyDGTUJKGUOSMHRJ-TXTHESOUSA-N
MW496.78 g/mol
LogP8.45
Rot. Bonds13

About (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid

(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid (PubChem CID 157341951) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid.

Molecular Properties

Compound Name(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid
PubChem CID157341951
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid
SMILESCCC[C@@H](CCCCCCCCCC1Cc2cc(C)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12)C(=O)O
InChIInChI=1S/C33H52O3/c1-4-12-24(32(35)36)13-10-8-6-5-7-9-11-14-25-22-26-21-23(2)15-16-27(26)28-19-20-33(3)29(31(25)28)17-18-30(33)34/h15-16,21,24-25,28-31,34H,4-14,17-20,22H2,1-3H3,(H,35,36)/t24-,25?,28?,29?,30-,31?,33-/m0/s1
InChIKeyDGTUJKGUOSMHRJ-TXTHESOUSA-N
XLogP8.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid?
The IUPAC name of (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid (CID 157341951) is (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid.
What is the SMILES notation for (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid?
The canonical SMILES for (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid is CCC[C@@H](CCCCCCCCCC1Cc2cc(C)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12)C(=O)O.
What is the InChIKey of (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid?
The InChIKey is DGTUJKGUOSMHRJ-TXTHESOUSA-N. The full InChI is InChI=1S/C33H52O3/c1-4-12-24(32(35)36)13-10-8-6-5-7-9-11-14-25-22-26-21-23(2)15-16-27(26)28-19-20-33(3)29(31(25)28)17-18-30(33)34/h15-16,21,24-25,28-31,34H,4-14,17-20,22H2,1-3H3,(H,35,36)/t24-,25?,28?,29?,30-,31?,33-/m0/s1.
What are the key properties of (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid?
(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid has a molecular weight of 496.78 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid is sourced from PubChem (CID 157341951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).