[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C35H41NO5 — CID 20728003

IUPAC[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H41NO5/c1-4-14-35(32(39)22-41-23(2)37)15-13-31-29-11-7-25-20-27(38)10-12-28(25)33(29)30(21-34(31,35)3)24-5-8-26(9-6-24)36-16-18-40-19-17-36/h5-6,8-9,20,29-31H,7,10-13,15-19,21-22H2,1-3H3/t29-,30+,31-,34-,35+/m0/s1
InChIKeyVNLNTBFSZIKZEO-SESXGGOLSA-N
MW555.72 g/mol
LogP5.56
Rot. Bonds5

About [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 20728003) has the molecular formula C35H41NO5 and a molecular weight of 555.72 g/mol. Its IUPAC name is [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID20728003
Molecular FormulaC35H41NO5
Molecular Weight555.72 g/mol
Exact Mass555.30
IUPAC Name[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H41NO5/c1-4-14-35(32(39)22-41-23(2)37)15-13-31-29-11-7-25-20-27(38)10-12-28(25)33(29)30(21-34(31,35)3)24-5-8-26(9-6-24)36-16-18-40-19-17-36/h5-6,8-9,20,29-31H,7,10-13,15-19,21-22H2,1-3H3/t29-,30+,31-,34-,35+/m0/s1
InChIKeyVNLNTBFSZIKZEO-SESXGGOLSA-N
XLogP5.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 20728003) is [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C.
What is the InChIKey of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is VNLNTBFSZIKZEO-SESXGGOLSA-N. The full InChI is InChI=1S/C35H41NO5/c1-4-14-35(32(39)22-41-23(2)37)15-13-31-29-11-7-25-20-27(38)10-12-28(25)33(29)30(21-34(31,35)3)24-5-8-26(9-6-24)36-16-18-40-19-17-36/h5-6,8-9,20,29-31H,7,10-13,15-19,21-22H2,1-3H3/t29-,30+,31-,34-,35+/m0/s1.
What are the key properties of [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 555.72 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 20728003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).