(4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde

C30H48O4 — CID 162417965

About (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde

(4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde (PubChem CID 162417965) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde.

Molecular Properties

• Compound Name: (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde
• PubChem CID: 162417965
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde
• SMILES: CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5C(O)C[C@]43C)C2C1
• InChI: InChI=1S/C30H48O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-22-26(3)10-9-23(34)27(4,17-31)24(26)21(33)16-29(22,28)6/h7,18,20-24,31,33-34H,8-17H2,1-6H3/t20?,21?,22?,23-,24?,26+,27+,28+,29+,30+/m0/s1
• InChIKey: SFDCBDPLVMTXIW-DHTZNZMQSA-N
• XLogP: 5.29
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde?

The IUPAC name of (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde (CID 162417965) is (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde.

What is the SMILES notation for (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde?

The canonical SMILES for (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde is CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5C(O)C[C@]43C)C2C1.

What is the InChIKey of (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde?

The InChIKey is SFDCBDPLVMTXIW-DHTZNZMQSA-N. The full InChI is InChI=1S/C30H48O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-22-26(3)10-9-23(34)27(4,17-31)24(26)21(33)16-29(22,28)6/h7,18,20-24,31,33-34H,8-17H2,1-6H3/t20?,21?,22?,23-,24?,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde?

(4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde has a molecular weight of 472.71 g/mol, XLogP of 5.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-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-carbaldehyde is sourced from PubChem (CID 162417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).