(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

C32H48O8 — CID 163043556

IUPAC(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCOC(=O)[C@]12CC[C@](C)(C(=O)O)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)OC)[C@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48O8/c1-27(24(35)36)12-14-32(26(38)40-7)15-13-29(3)18(19(32)16-27)8-9-21-28(2)17-20(33)23(34)31(5,25(37)39-6)22(28)10-11-30(21,29)4/h8,19-23,33-34H,9-17H2,1-7H3,(H,35,36)/t19-,20-,21+,22-,23-,27-,28+,29+,30+,31-,32-/m0/s1
InChIKeyASSDWANAMPCOLW-ORMIYEEPSA-N
MW560.73 g/mol
LogP4.51
Rot. Bonds3

About (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 163043556) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID163043556
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCOC(=O)[C@]12CC[C@](C)(C(=O)O)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)OC)[C@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48O8/c1-27(24(35)36)12-14-32(26(38)40-7)15-13-29(3)18(19(32)16-27)8-9-21-28(2)17-20(33)23(34)31(5,25(37)39-6)22(28)10-11-30(21,29)4/h8,19-23,33-34H,9-17H2,1-7H3,(H,35,36)/t19-,20-,21+,22-,23-,27-,28+,29+,30+,31-,32-/m0/s1
InChIKeyASSDWANAMPCOLW-ORMIYEEPSA-N
XLogP4.51
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid with MolForge

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Related Compounds

(2R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 21140090
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162953517
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-methoxycarbonyl-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 23259299
dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163057825
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 102146742
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804
(2S,4aR,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162953932
(2S,4aR,6aR,6aS,6bS,8aS,9R,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162953934
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 163043556) is (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is COC(=O)[C@]12CC[C@](C)(C(=O)O)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)OC)[C@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The InChIKey is ASSDWANAMPCOLW-ORMIYEEPSA-N. The full InChI is InChI=1S/C32H48O8/c1-27(24(35)36)12-14-32(26(38)40-7)15-13-29(3)18(19(32)16-27)8-9-21-28(2)17-20(33)23(34)31(5,25(37)39-6)22(28)10-11-30(21,29)4/h8,19-23,33-34H,9-17H2,1-7H3,(H,35,36)/t19-,20-,21+,22-,23-,27-,28+,29+,30+,31-,32-/m0/s1.
What are the key properties of (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
(2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 560.73 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6aR,6aS,6bR,8aS,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 163043556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).