2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid

C31H50O4 — CID 175121078

IUPAC2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H50O4/c1-18-10-13-31(17-25(34)35)15-14-28(5)20(26(31)19(18)2)8-9-22-29(28,6)12-11-21-27(3,4)23(32)16-24(33)30(21,22)7/h8,18-19,21-24,26,32-33H,9-17H2,1-7H3,(H,34,35)/t18-,19+,21+,22+,23-,24?,26+,28-,29-,30+,31-/m1/s1
InChIKeyZJOQCSXKPKDDOZ-AEGFARJUSA-N
MW486.74 g/mol
LogP6.45
Rot. Bonds2

About 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid

2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid (PubChem CID 175121078) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
PubChem CID175121078
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H50O4/c1-18-10-13-31(17-25(34)35)15-14-28(5)20(26(31)19(18)2)8-9-22-29(28,6)12-11-21-27(3,4)23(32)16-24(33)30(21,22)7/h8,18-19,21-24,26,32-33H,9-17H2,1-7H3,(H,34,35)/t18-,19+,21+,22+,23-,24?,26+,28-,29-,30+,31-/m1/s1
InChIKeyZJOQCSXKPKDDOZ-AEGFARJUSA-N
XLogP6.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid with MolForge

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Related Compounds

(1S,2R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 175173838
1,10,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162899157
2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-9-formyl-1,2,6a,6b,9,12a-hexamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picen-4a-yl]acetic acid
CID 175247768
(1S,2R,4aS,6aS,6bR,10S,11S,12R,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 54761847
(1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 54762043
(1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90732744
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6604209
(4aR,6aS,6aS,6bS,8aR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948466
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145154304
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470
4,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163044862
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol;(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 87814024

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid?
The IUPAC name of 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid (CID 175121078) is 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid is C[C@H]1[C@H](C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid?
The InChIKey is ZJOQCSXKPKDDOZ-AEGFARJUSA-N. The full InChI is InChI=1S/C31H50O4/c1-18-10-13-31(17-25(34)35)15-14-28(5)20(26(31)19(18)2)8-9-22-29(28,6)12-11-21-27(3,4)23(32)16-24(33)30(21,22)7/h8,18-19,21-24,26,32-33H,9-17H2,1-7H3,(H,34,35)/t18-,19+,21+,22+,23-,24?,26+,28-,29-,30+,31-/m1/s1.
What are the key properties of 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid?
2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid has a molecular weight of 486.74 g/mol, XLogP of 6.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid is sourced from PubChem (CID 175121078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).