[(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate

C32H50O7 — CID 44558935

IUPAC[(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26+,29+,30-,31+,32-/m1/s1
InChIKeyIKSJKQPSKMJELE-AZNKJVNPSA-N
MW546.75 g/mol
LogP4.11
Rot. Bonds5

About [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate

[(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate (PubChem CID 44558935) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
PubChem CID44558935
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26+,29+,30-,31+,32-/m1/s1
InChIKeyIKSJKQPSKMJELE-AZNKJVNPSA-N
XLogP4.11
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate?
The IUPAC name of [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate (CID 44558935) is [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate?
The canonical SMILES for [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate is CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C.
What is the InChIKey of [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate?
The InChIKey is IKSJKQPSKMJELE-AZNKJVNPSA-N. The full InChI is InChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26+,29+,30-,31+,32-/m1/s1.
What are the key properties of [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate?
[(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate has a molecular weight of 546.75 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate is sourced from PubChem (CID 44558935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).