3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

C30H48O3 — CID 50900055

IUPAC3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
SMILESC=C(C)[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O3/c1-18(2)20-11-14-30(8)23(28(20,6)13-12-24(32)33)10-9-21-26-25(19(3)4)22(31)17-27(26,5)15-16-29(21,30)7/h20-23,25-26,31H,1,3,9-17H2,2,4-8H3,(H,32,33)/t20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1
InChIKeyCMBZCUVUDFRKAG-HIHFUEEJSA-N
MW456.71 g/mol
LogP7.26
Rot. Bonds5

About 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid (PubChem CID 50900055) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
PubChem CID50900055
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
SMILESC=C(C)[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O3/c1-18(2)20-11-14-30(8)23(28(20,6)13-12-24(32)33)10-9-21-26-25(19(3)4)22(31)17-27(26,5)15-16-29(21,30)7/h20-23,25-26,31H,1,3,9-17H2,2,4-8H3,(H,32,33)/t20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1
InChIKeyCMBZCUVUDFRKAG-HIHFUEEJSA-N
XLogP7.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid with MolForge

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Related Compounds

3-[15-(2-hydroxypropan-2-yl)-4,9,10,13-tetramethyl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 75587324
(3S,4S,5R,8R,9R,10R,13S,14R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 154790765
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 22215841
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790241
3-[6,9a,9b-trimethyl-3-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 14890454
3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 75294082
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790195
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93001523
3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 162879015
2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162976866
3-[(1S,2S,4aR,6aR,10aR,10bS,12aS)-1,4a,6a,9,9,10b-hexamethyl-2-prop-1-en-2-yl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 162879177
1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one
CID 162534133

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
The IUPAC name of 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid (CID 50900055) is 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid is C=C(C)[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O.
What is the InChIKey of 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
The InChIKey is CMBZCUVUDFRKAG-HIHFUEEJSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)20-11-14-30(8)23(28(20,6)13-12-24(32)33)10-9-21-26-25(19(3)4)22(31)17-27(26,5)15-16-29(21,30)7/h20-23,25-26,31H,1,3,9-17H2,2,4-8H3,(H,32,33)/t20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?
3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid has a molecular weight of 456.71 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid is sourced from PubChem (CID 50900055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).