[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate

C32H50O3 — CID 146684313

IUPAC[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate
SMILESCC(=O)OC[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H50O3/c1-21(2)10-9-11-23(20-35-22(3)33)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27H,9,11-20H2,1-8H3/t23-,24+,27-,30+,31+,32-/m0/s1
InChIKeyJMJRRJKSACNMHZ-SRTSFBJASA-N
MW482.75 g/mol
LogP8.23
Rot. Bonds6

About [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate

[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate (PubChem CID 146684313) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate.

Molecular Properties

Compound Name[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate
PubChem CID146684313
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Name[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate
SMILESCC(=O)OC[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H50O3/c1-21(2)10-9-11-23(20-35-22(3)33)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27H,9,11-20H2,1-8H3/t23-,24+,27-,30+,31+,32-/m0/s1
InChIKeyJMJRRJKSACNMHZ-SRTSFBJASA-N
XLogP8.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate?
The IUPAC name of [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate (CID 146684313) is [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate.
What is the SMILES notation for [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate?
The canonical SMILES for [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate is CC(=O)OC[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate?
The InChIKey is JMJRRJKSACNMHZ-SRTSFBJASA-N. The full InChI is InChI=1S/C32H50O3/c1-21(2)10-9-11-23(20-35-22(3)33)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27H,9,11-20H2,1-8H3/t23-,24+,27-,30+,31+,32-/m0/s1.
What are the key properties of [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate?
[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate has a molecular weight of 482.75 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate is sourced from PubChem (CID 146684313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).