(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

C32H48O5 — CID 134815552

IUPAC(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESCC(=O)O[C@@H](/C=C(\C)C(=O)O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C32H48O5/c1-19(17-22(37-21(3)33)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(34)13-14-30(26,6)24(25)12-16-31(23,32)7/h12,18-19,22-23,25-26H,9-11,13-17H2,1-8H3,(H,35,36)/b20-18+/t19-,22-,23-,25?,26+,30-,31-,32+/m1/s1
InChIKeyWOBOREWLFXLQAP-UNBJAHHZSA-N
MW512.73 g/mol
LogP7.15
Rot. Bonds6

About (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 134815552) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID134815552
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESCC(=O)O[C@@H](/C=C(\C)C(=O)O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C32H48O5/c1-19(17-22(37-21(3)33)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(34)13-14-30(26,6)24(25)12-16-31(23,32)7/h12,18-19,22-23,25-26H,9-11,13-17H2,1-8H3,(H,35,36)/b20-18+/t19-,22-,23-,25?,26+,30-,31-,32+/m1/s1
InChIKeyWOBOREWLFXLQAP-UNBJAHHZSA-N
XLogP7.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The IUPAC name of (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 134815552) is (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.
What is the SMILES notation for (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The canonical SMILES for (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is CC(=O)O[C@@H](/C=C(\C)C(=O)O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The InChIKey is WOBOREWLFXLQAP-UNBJAHHZSA-N. The full InChI is InChI=1S/C32H48O5/c1-19(17-22(37-21(3)33)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(34)13-14-30(26,6)24(25)12-16-31(23,32)7/h12,18-19,22-23,25-26H,9-11,13-17H2,1-8H3,(H,35,36)/b20-18+/t19-,22-,23-,25?,26+,30-,31-,32+/m1/s1.
What are the key properties of (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 512.73 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 134815552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).