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

C38H56O5 — CID 53251633

IUPAC4-[[(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
SMILESCC1(C)C[C@@H](OCc2ccc(C(=O)O)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H56O5/c1-33(2)20-27-26-12-13-29-35(4)16-15-30(40)36(5,23-39)28(35)14-17-38(29,7)37(26,6)19-18-34(27,3)31(21-33)43-22-24-8-10-25(11-9-24)32(41)42/h8-12,27-31,39-40H,13-23H2,1-7H3,(H,41,42)/t27-,28?,29?,30-,31+,34+,35-,36+,37+,38+/m0/s1
InChIKeyISTSZNCPYJDJJN-ALLRFDFZSA-N
MW592.86 g/mol
LogP8.03
Rot. Bonds5

About 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

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 (PubChem CID 53251633) has the molecular formula C38H56O5 and a molecular weight of 592.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID53251633
Molecular FormulaC38H56O5
Molecular Weight592.86 g/mol
Exact Mass592.41
IUPAC Name4-[[(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
SMILESCC1(C)C[C@@H](OCc2ccc(C(=O)O)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H56O5/c1-33(2)20-27-26-12-13-29-35(4)16-15-30(40)36(5,23-39)28(35)14-17-38(29,7)37(26,6)19-18-34(27,3)31(21-33)43-22-24-8-10-25(11-9-24)32(41)42/h8-12,27-31,39-40H,13-23H2,1-7H3,(H,41,42)/t27-,28?,29?,30-,31+,34+,35-,36+,37+,38+/m0/s1
InChIKeyISTSZNCPYJDJJN-ALLRFDFZSA-N
XLogP8.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
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
(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
(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
[(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
[(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
(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
(3S,4R,6aR,6bS,8aR,9S,10R,12aR,14aR,14bR)-4-(hydroxymethyl)-9,10-dimethoxy-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 21136241
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@@H](OCc2ccc(C(=O)O)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is ISTSZNCPYJDJJN-ALLRFDFZSA-N. The full InChI is InChI=1S/C38H56O5/c1-33(2)20-27-26-12-13-29-35(4)16-15-30(40)36(5,23-39)28(35)14-17-38(29,7)37(26,6)19-18-34(27,3)31(21-33)43-22-24-8-10-25(11-9-24)32(41)42/h8-12,27-31,39-40H,13-23H2,1-7H3,(H,41,42)/t27-,28?,29?,30-,31+,34+,35-,36+,37+,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.86 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53251633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).