3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

C30H48O2 — CID 10365993

IUPAC3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-19(2)21-9-10-24-23(27(21,5)15-14-26(31)32)13-16-30(8)25-12-11-22(20(3)4)28(25,6)17-18-29(24,30)7/h13,20-22,24-25H,1,9-12,14-18H2,2-8H3,(H,31,32)/t21-,22+,24+,25+,27-,28+,29+,30-/m0/s1
InChIKeyUQVLTKFIRTZARY-OJRKAWJFSA-N
MW440.71 g/mol
LogP8.28
Rot. Bonds5

About 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid (PubChem CID 10365993) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
PubChem CID10365993
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-19(2)21-9-10-24-23(27(21,5)15-14-26(31)32)13-16-30(8)25-12-11-22(20(3)4)28(25,6)17-18-29(24,30)7/h13,20-22,24-25H,1,9-12,14-18H2,2-8H3,(H,31,32)/t21-,22+,24+,25+,27-,28+,29+,30-/m0/s1
InChIKeyUQVLTKFIRTZARY-OJRKAWJFSA-N
XLogP8.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid 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 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
The IUPAC name of 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid (CID 10365993) is 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid is C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
The InChIKey is UQVLTKFIRTZARY-OJRKAWJFSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)21-9-10-24-23(27(21,5)15-14-26(31)32)13-16-30(8)25-12-11-22(20(3)4)28(25,6)17-18-29(24,30)7/h13,20-22,24-25H,1,9-12,14-18H2,2-8H3,(H,31,32)/t21-,22+,24+,25+,27-,28+,29+,30-/m0/s1.
What are the key properties of 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid has a molecular weight of 440.71 g/mol, XLogP of 8.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid is sourced from PubChem (CID 10365993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).