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

C29H44O3 — CID 155548163

IUPAC(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)/C=C/C[C@@H](C)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/C29H44O3/c1-18(9-8-10-19(2)30)20-11-15-28(6)21(20)17-22(31)25-27(5)14-13-24(32)26(3,4)23(27)12-16-29(25,28)7/h8,10,18,22-23,25,31H,9,11-17H2,1-7H3/b10-8+/t18-,22+,23+,25+,27+,28+,29+/m1/s1
InChIKeyFVTATMKLLGHXAR-FVINUGJUSA-N
MW440.67 g/mol
LogP6.45
Rot. Bonds4

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

(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155548163) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID155548163
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)/C=C/C[C@@H](C)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/C29H44O3/c1-18(9-8-10-19(2)30)20-11-15-28(6)21(20)17-22(31)25-27(5)14-13-24(32)26(3,4)23(27)12-16-29(25,28)7/h8,10,18,22-23,25,31H,9,11-17H2,1-7H3/b10-8+/t18-,22+,23+,25+,27+,28+,29+/m1/s1
InChIKeyFVTATMKLLGHXAR-FVINUGJUSA-N
XLogP6.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 155548163) is (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)/C=C/C[C@@H](C)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 (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FVTATMKLLGHXAR-FVINUGJUSA-N. The full InChI is InChI=1S/C29H44O3/c1-18(9-8-10-19(2)30)20-11-15-28(6)21(20)17-22(31)25-27(5)14-13-24(32)26(3,4)23(27)12-16-29(25,28)7/h8,10,18,22-23,25,31H,9,11-17H2,1-7H3/b10-8+/t18-,22+,23+,25+,27+,28+,29+/m1/s1.
What are the key properties of (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 440.67 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155548163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).