(E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid

C28H40O3 — CID 164618769

IUPAC(E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid
SMILESCC(C)[C@H](C)/C=C/[C@@H](C(=O)O)[C@H]1CCC2=C3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H40O3/c1-17(2)18(3)6-8-22(26(30)31)24-11-10-23-21-9-7-19-16-20(29)12-14-27(19,4)25(21)13-15-28(23,24)5/h6-9,17-19,22,24-25H,10-16H2,1-5H3,(H,30,31)/b8-6+/t18-,19+,22-,24-,25+,27+,28+/m1/s1
InChIKeyXEZHHAXMXMJRKB-AHJIANKASA-N
MW424.63 g/mol
LogP6.60
Rot. Bonds5

About (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid

(E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid (PubChem CID 164618769) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid.

Molecular Properties

Compound Name(E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid
PubChem CID164618769
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid
SMILESCC(C)[C@H](C)/C=C/[C@@H](C(=O)O)[C@H]1CCC2=C3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H40O3/c1-17(2)18(3)6-8-22(26(30)31)24-11-10-23-21-9-7-19-16-20(29)12-14-27(19,4)25(21)13-15-28(23,24)5/h6-9,17-19,22,24-25H,10-16H2,1-5H3,(H,30,31)/b8-6+/t18-,19+,22-,24-,25+,27+,28+/m1/s1
InChIKeyXEZHHAXMXMJRKB-AHJIANKASA-N
XLogP6.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid?
The IUPAC name of (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid (CID 164618769) is (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid.
What is the SMILES notation for (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid?
The canonical SMILES for (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid is CC(C)[C@H](C)/C=C/[C@@H](C(=O)O)[C@H]1CCC2=C3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid?
The InChIKey is XEZHHAXMXMJRKB-AHJIANKASA-N. The full InChI is InChI=1S/C28H40O3/c1-17(2)18(3)6-8-22(26(30)31)24-11-10-23-21-9-7-19-16-20(29)12-14-27(19,4)25(21)13-15-28(23,24)5/h6-9,17-19,22,24-25H,10-16H2,1-5H3,(H,30,31)/b8-6+/t18-,19+,22-,24-,25+,27+,28+/m1/s1.
What are the key properties of (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid?
(E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid has a molecular weight of 424.63 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S)-2-[(5R,9R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-3-enoic acid is sourced from PubChem (CID 164618769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).