(E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal

C34H46O3 — CID 155531534

IUPAC(E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal
SMILESC[C@H](C/C=C(/C=O)c1ccccc1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C34H46O3/c1-22(12-13-24(21-35)23-10-8-7-9-11-23)25-14-18-33(5)26(25)20-27(36)30-32(4)17-16-29(37)31(2,3)28(32)15-19-34(30,33)6/h7-11,13,21-22,27-28,30,36H,12,14-20H2,1-6H3/b24-13-/t22-,27+,28+,30+,32+,33+,34+/m1/s1
InChIKeyWDOIXPZMUZZSCH-JOYOQDDWSA-N
MW502.74 g/mol
LogP7.58
Rot. Bonds5

About (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal

(E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal (PubChem CID 155531534) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal.

Molecular Properties

Compound Name(E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal
PubChem CID155531534
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name(E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal
SMILESC[C@H](C/C=C(/C=O)c1ccccc1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C34H46O3/c1-22(12-13-24(21-35)23-10-8-7-9-11-23)25-14-18-33(5)26(25)20-27(36)30-32(4)17-16-29(37)31(2,3)28(32)15-19-34(30,33)6/h7-11,13,21-22,27-28,30,36H,12,14-20H2,1-6H3/b24-13-/t22-,27+,28+,30+,32+,33+,34+/m1/s1
InChIKeyWDOIXPZMUZZSCH-JOYOQDDWSA-N
XLogP7.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal?
The IUPAC name of (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal (CID 155531534) is (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal.
What is the SMILES notation for (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal?
The canonical SMILES for (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal is C[C@H](C/C=C(/C=O)c1ccccc1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1.
What is the InChIKey of (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal?
The InChIKey is WDOIXPZMUZZSCH-JOYOQDDWSA-N. The full InChI is InChI=1S/C34H46O3/c1-22(12-13-24(21-35)23-10-8-7-9-11-23)25-14-18-33(5)26(25)20-27(36)30-32(4)17-16-29(37)31(2,3)28(32)15-19-34(30,33)6/h7-11,13,21-22,27-28,30,36H,12,14-20H2,1-6H3/b24-13-/t22-,27+,28+,30+,32+,33+,34+/m1/s1.
What are the key properties of (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal?
(E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal has a molecular weight of 502.74 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-phenylhex-2-enal is sourced from PubChem (CID 155531534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).