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

C30H46O3 — CID 154496608

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

(Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal (PubChem CID 154496608) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal.

Molecular Properties

• Compound Name: (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
• PubChem CID: 154496608
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
• SMILES: C/C(C=O)=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9-/t20-,21-,24+,25+,28+,29+,30-/m1/s1
• InChIKey: CFBBUWFXWSYJHB-IEKRSVNGSA-N
• XLogP: 6.84
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal (CID 154496608) is (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal.

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

The canonical SMILES for (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal is C/C(C=O)=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.

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

The InChIKey is CFBBUWFXWSYJHB-IEKRSVNGSA-N. The full InChI is InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9-/t20-,21-,24+,25+,28+,29+,30-/m1/s1.

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

(Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal has a molecular weight of 454.70 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal is sourced from PubChem (CID 154496608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).