(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C37H54O4 — CID 53252094

IUPAC(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)C[C@@H](OCc2ccccc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H54O4/c1-32(2)21-26-25-13-14-27-34(4)17-16-29(38)37(7,31(39)40)28(34)15-18-36(27,6)35(25,5)20-19-33(26,3)30(22-32)41-23-24-11-9-8-10-12-24/h8-13,26-30,38H,14-23H2,1-7H3,(H,39,40)/t26-,27?,28?,29-,30+,33+,34+,35+,36+,37+/m0/s1
InChIKeyJFPQFQYUKZRSRM-RPZHGXRCSA-N
MW562.84 g/mol
LogP8.43
Rot. Bonds4

About (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 53252094) has the molecular formula C37H54O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID53252094
Molecular FormulaC37H54O4
Molecular Weight562.84 g/mol
Exact Mass562.40
IUPAC Name(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)C[C@@H](OCc2ccccc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H54O4/c1-32(2)21-26-25-13-14-27-34(4)17-16-29(38)37(7,31(39)40)28(34)15-18-36(27,6)35(25,5)20-19-33(26,3)30(22-32)41-23-24-11-9-8-10-12-24/h8-13,26-30,38H,14-23H2,1-7H3,(H,39,40)/t26-,27?,28?,29-,30+,33+,34+,35+,36+,37+/m0/s1
InChIKeyJFPQFQYUKZRSRM-RPZHGXRCSA-N
XLogP8.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid with MolForge

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Related Compounds

4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 18362921
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 20696442
(3S,4S,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-ol
CID 21136263
4-[[(4R,4aR,6aS,6bR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxymethyl]benzoic acid
CID 53251633
(3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 21136287
4-[[(4R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxymethyl]benzaldehyde
CID 88959343
(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 53252093
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-phenylmethoxyacetate
CID 21136253
(3S,4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
CID 10530633
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-9-ethoxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 20696432
2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
CID 70800724
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] propanoate
CID 20696446

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 53252094) is (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1(C)C[C@@H](OCc2ccccc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is JFPQFQYUKZRSRM-RPZHGXRCSA-N. The full InChI is InChI=1S/C37H54O4/c1-32(2)21-26-25-13-14-27-34(4)17-16-29(38)37(7,31(39)40)28(34)15-18-36(27,6)35(25,5)20-19-33(26,3)30(22-32)41-23-24-11-9-8-10-12-24/h8-13,26-30,38H,14-23H2,1-7H3,(H,39,40)/t26-,27?,28?,29-,30+,33+,34+,35+,36+,37+/m0/s1.
What are the key properties of (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 562.84 g/mol, XLogP of 8.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 53252094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).