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

C29H42O2 — CID 143591208

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

(1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde (PubChem CID 143591208) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde
• PubChem CID: 143591208
• Molecular Formula: C29H42O2
• Molecular Weight: 422.65 g/mol
• Exact Mass: 422.32
• IUPAC Name: (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde
• SMILES: C=C(C)C1CC[C@]2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)=C5CC[C@]43C)C12
• InChI: InChI=1S/C29H42O2/c1-18(2)20-9-14-29(17-30)16-15-27(5)22(25(20)29)7-8-24-26(4)12-11-23(31)19(3)21(26)10-13-28(24,27)6/h17,20,22,24-25H,1,7-16H2,2-6H3/t20?,22?,24?,25?,26-,27+,28+,29+/m0/s1
• InChIKey: BGVSVXTXHJHLDS-NFXIGTFYSA-N
• XLogP: 7.09
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.65
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde?

The IUPAC name of (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde (CID 143591208) is (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde.

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

The canonical SMILES for (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde is C=C(C)C1CC[C@]2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)=C5CC[C@]43C)C12.

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

The InChIKey is BGVSVXTXHJHLDS-NFXIGTFYSA-N. The full InChI is InChI=1S/C29H42O2/c1-18(2)20-9-14-29(17-30)16-15-27(5)22(25(20)29)7-8-24-26(4)12-11-23(31)19(3)21(26)10-13-28(24,27)6/h17,20,22,24-25H,1,7-16H2,2-6H3/t20?,22?,24?,25?,26-,27+,28+,29+/m0/s1.

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

(1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde has a molecular weight of 422.65 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,11aR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde is sourced from PubChem (CID 143591208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).