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

C38H56O4 — CID 88959343

IUPAC4-[[(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
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OCc2ccc(C=O)cc2)C1
InChIInChI=1S/C38H56O4/c1-33(2)20-28-27-12-13-30-35(4)16-15-31(41)36(5,24-40)29(35)14-17-38(30,7)37(27,6)19-18-34(28,3)32(21-33)42-23-26-10-8-25(22-39)9-11-26/h8-12,22,28-32,40-41H,13-21,23-24H2,1-7H3/t28-,29?,30-,31+,32-,34-,35+,36?,37-,38-/m1/s1
InChIKeyVWESWORICCXUQZ-OUTLXOBYSA-N
MW576.86 g/mol
LogP8.15
Rot. Bonds5

About 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

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 (PubChem CID 88959343) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID88959343
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name4-[[(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
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OCc2ccc(C=O)cc2)C1
InChIInChI=1S/C38H56O4/c1-33(2)20-28-27-12-13-30-35(4)16-15-31(41)36(5,24-40)29(35)14-17-38(30,7)37(27,6)19-18-34(28,3)32(21-33)42-23-26-10-8-25(22-39)9-11-26/h8-12,22,28-32,40-41H,13-21,23-24H2,1-7H3/t28-,29?,30-,31+,32-,34-,35+,36?,37-,38-/m1/s1
InChIKeyVWESWORICCXUQZ-OUTLXOBYSA-N
XLogP8.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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,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,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,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,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
[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methanol
CID 15908349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OCc2ccc(C=O)cc2)C1.
What is the InChIKey of 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?
The InChIKey is VWESWORICCXUQZ-OUTLXOBYSA-N. The full InChI is InChI=1S/C38H56O4/c1-33(2)20-28-27-12-13-30-35(4)16-15-31(41)36(5,24-40)29(35)14-17-38(30,7)37(27,6)19-18-34(28,3)32(21-33)42-23-26-10-8-25(22-39)9-11-26/h8-12,22,28-32,40-41H,13-21,23-24H2,1-7H3/t28-,29?,30-,31+,32-,34-,35+,36?,37-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.86 g/mol, XLogP of 8.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88959343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).