N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide

C28H33NO4 — CID 88635943

IUPACN-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide
SMILESC[C@]12C[C@H](c3ccc(NC=O)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\CO
InChIInChI=1S/C28H33NO4/c1-27-16-24(18-3-6-20(7-4-18)29-17-31)26-22-10-8-21(32)15-19(22)5-9-23(26)25(27)11-13-28(27,33)12-2-14-30/h2-4,6-7,12,15,17,23-25,30,33H,5,8-11,13-14,16H2,1H3,(H,29,31)/b12-2-/t23-,24+,25-,27-,28-/m0/s1
InChIKeyDQLBZNWFIJKOJW-FUGMNKHXSA-N
MW447.58 g/mol
LogP4.43
Rot. Bonds5

About N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide

N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide (PubChem CID 88635943) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide
PubChem CID88635943
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC NameN-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide
SMILESC[C@]12C[C@H](c3ccc(NC=O)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\CO
InChIInChI=1S/C28H33NO4/c1-27-16-24(18-3-6-20(7-4-18)29-17-31)26-22-10-8-21(32)15-19(22)5-9-23(26)25(27)11-13-28(27,33)12-2-14-30/h2-4,6-7,12,15,17,23-25,30,33H,5,8-11,13-14,16H2,1H3,(H,29,31)/b12-2-/t23-,24+,25-,27-,28-/m0/s1
InChIKeyDQLBZNWFIJKOJW-FUGMNKHXSA-N
XLogP4.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide with MolForge

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Related Compounds

(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57137944
(8S,11R,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784603
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57268659
(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70359025
(8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22849483
(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70952881
(8S,13S,14S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142671312
2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163199020
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 123555649
2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 177277198
(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90822925

Frequently Asked Questions

What is the IUPAC name of N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide?
The IUPAC name of N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide (CID 88635943) is N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide.
What is the SMILES notation for N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide?
The canonical SMILES for N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide is C[C@]12C[C@H](c3ccc(NC=O)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\CO.
What is the InChIKey of N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide?
The InChIKey is DQLBZNWFIJKOJW-FUGMNKHXSA-N. The full InChI is InChI=1S/C28H33NO4/c1-27-16-24(18-3-6-20(7-4-18)29-17-31)26-22-10-8-21(32)15-19(22)5-9-23(26)25(27)11-13-28(27,33)12-2-14-30/h2-4,6-7,12,15,17,23-25,30,33H,5,8-11,13-14,16H2,1H3,(H,29,31)/b12-2-/t23-,24+,25-,27-,28-/m0/s1.
What are the key properties of N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide?
N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide has a molecular weight of 447.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide is sourced from PubChem (CID 88635943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).