3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid

C30H46O3 — CID 162911349

IUPAC3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)CC(=O)C(C)(C)C[C@@]32C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O3/c1-19(2)20-12-15-29(7)21-11-14-27(5)17-24(31)26(3,4)18-30(27,8)22(21)9-10-23(29)28(20,6)16-13-25(32)33/h9,20-21,23H,1,10-18H2,2-8H3,(H,32,33)/t20-,21-,23-,27-,28-,29-,30-/m0/s1
InChIKeyFRSJVEXCOMVSMA-WEKHMDTLSA-N
MW454.70 g/mol
LogP7.61
Rot. Bonds4

About 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid

3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid (PubChem CID 162911349) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid
PubChem CID162911349
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)CC(=O)C(C)(C)C[C@@]32C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O3/c1-19(2)20-12-15-29(7)21-11-14-27(5)17-24(31)26(3,4)18-30(27,8)22(21)9-10-23(29)28(20,6)16-13-25(32)33/h9,20-21,23H,1,10-18H2,2-8H3,(H,32,33)/t20-,21-,23-,27-,28-,29-,30-/m0/s1
InChIKeyFRSJVEXCOMVSMA-WEKHMDTLSA-N
XLogP7.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid with MolForge

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Related Compounds

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
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
CID 50942505
3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid
CID 162844253
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11035347
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
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11259251
(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one
CID 57343276
17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid
CID 76511396
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-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
CID 161277651
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid (CID 162911349) is 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid is C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)CC(=O)C(C)(C)C[C@@]32C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid?
The InChIKey is FRSJVEXCOMVSMA-WEKHMDTLSA-N. The full InChI is InChI=1S/C30H46O3/c1-19(2)20-12-15-29(7)21-11-14-27(5)17-24(31)26(3,4)18-30(27,8)22(21)9-10-23(29)28(20,6)16-13-25(32)33/h9,20-21,23H,1,10-18H2,2-8H3,(H,32,33)/t20-,21-,23-,27-,28-,29-,30-/m0/s1.
What are the key properties of 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid?
3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid has a molecular weight of 454.70 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid is sourced from PubChem (CID 162911349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).