(1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde

C31H46O3 — CID 89326194

About (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde

(1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde (PubChem CID 89326194) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde
• PubChem CID: 89326194
• Molecular Formula: C31H46O3
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.34
• IUPAC Name: (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde
• SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C=O)C(=O)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H46O3/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20(17-32)26(34)27(3,4)23(28)11-12-30(24,29)7/h16-17,21-25,33H,1,8-15,18H2,2-7H3/t21-,22+,23?,24+,25+,28-,29+,30+,31+/m0/s1
• InChIKey: OJJYNAMBSWDLDL-ZEJYEZRBSA-N
• XLogP: 6.55
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde?

The IUPAC name of (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde (CID 89326194) is (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde.

What is the SMILES notation for (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde?

The canonical SMILES for (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C=O)C(=O)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde?

The InChIKey is OJJYNAMBSWDLDL-ZEJYEZRBSA-N. The full InChI is InChI=1S/C31H46O3/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20(17-32)26(34)27(3,4)23(28)11-12-30(24,29)7/h16-17,21-25,33H,1,8-15,18H2,2-7H3/t21-,22+,23?,24+,25+,28-,29+,30+,31+/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde?

(1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde has a molecular weight of 466.71 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde is sourced from PubChem (CID 89326194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).