(Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal

C30H46O3 — CID 5318310

About (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal

(Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal (PubChem CID 5318310) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal.

Molecular Properties

• Compound Name: (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal
• PubChem CID: 5318310
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal
• SMILES: C/C(=C/CCC(C=O)C1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CCC12C)CO
• InChI: InChI=1S/C30H46O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25,31H,7,9,11-18H2,1-6H3/b20-8-/t21?,22?,23?,25?,28-,29?,30-/m1/s1
• InChIKey: UUZHOOZHMVXOKR-ZCTSLJNMSA-N
• XLogP: 6.69
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.69
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal?

The IUPAC name of (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal (CID 5318310) is (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal.

What is the SMILES notation for (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal?

The canonical SMILES for (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal is C/C(=C/CCC(C=O)C1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CCC12C)CO.

What is the InChIKey of (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal?

The InChIKey is UUZHOOZHMVXOKR-ZCTSLJNMSA-N. The full InChI is InChI=1S/C30H46O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25,31H,7,9,11-18H2,1-6H3/b20-8-/t21?,22?,23?,25?,28-,29?,30-/m1/s1.

What are the key properties of (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal?

(Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal has a molecular weight of 454.70 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal is sourced from PubChem (CID 5318310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).