(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde

C30H46O4 — CID 162844490

About (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde

(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde (PubChem CID 162844490) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde.

Molecular Properties

• Compound Name: (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde
• PubChem CID: 162844490
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde
• SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@@](C)(C=O)[C@H](O)CC[C@@]54C)CC3=CC(=O)[C@@H]12
• InChI: InChI=1S/C30H46O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,17,19,21-25,33-34H,7-14,16H2,1-6H3/t19-,21-,22-,23+,24+,25-,27-,28+,29+,30+/m0/s1
• InChIKey: AEHNGXKQQZDWGN-BIJZANFXSA-N
• XLogP: 5.50
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde?

The IUPAC name of (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde (CID 162844490) is (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde.

What is the SMILES notation for (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde?

The canonical SMILES for (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde is CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@@](C)(C=O)[C@H](O)CC[C@@]54C)CC3=CC(=O)[C@@H]12.

What is the InChIKey of (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde?

The InChIKey is AEHNGXKQQZDWGN-BIJZANFXSA-N. The full InChI is InChI=1S/C30H46O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,17,19,21-25,33-34H,7-14,16H2,1-6H3/t19-,21-,22-,23+,24+,25-,27-,28+,29+,30+/m0/s1.

What are the key properties of (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde?

(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde has a molecular weight of 470.69 g/mol, XLogP of 5.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde is sourced from PubChem (CID 162844490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).