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

C30H48O2 — CID 162879177

IUPAC3-[(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
SMILESC=C(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-20(2)21-9-14-29(7)22(28(21,6)16-12-25(31)32)11-15-30(8)23(29)10-13-27(5)18-17-26(3,4)19-24(27)30/h10,21-22,24H,1,9,11-19H2,2-8H3,(H,31,32)/t21-,22-,24+,27-,28-,29+,30+/m0/s1
InChIKeyZKZFSXNXILKKRB-HJPLSKARSA-N
MW440.71 g/mol
LogP8.43
Rot. Bonds4

About 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

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 (PubChem CID 162879177) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID162879177
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name3-[(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
SMILESC=C(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-20(2)21-9-14-29(7)22(28(21,6)16-12-25(31)32)11-15-30(8)23(29)10-13-27(5)18-17-26(3,4)19-24(27)30/h10,21-22,24H,1,9,11-19H2,2-8H3,(H,31,32)/t21-,22-,24+,27-,28-,29+,30+/m0/s1
InChIKeyZKZFSXNXILKKRB-HJPLSKARSA-N
XLogP8.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(3R,4aS,6aS,6aR,8aS,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 154827958
(3R,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 162931942
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
(6aR,6aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 126478287
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
(4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
CID 11877466
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-[(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
(3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-3-methoxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162869753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is ZKZFSXNXILKKRB-HJPLSKARSA-N. The full InChI is InChI=1S/C30H48O2/c1-20(2)21-9-14-29(7)22(28(21,6)16-12-25(31)32)11-15-30(8)23(29)10-13-27(5)18-17-26(3,4)19-24(27)30/h10,21-22,24H,1,9,11-19H2,2-8H3,(H,31,32)/t21-,22-,24+,27-,28-,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.71 g/mol, XLogP of 8.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162879177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).