N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide

C23H32N2O2 — CID 154372749

IUPACN-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide
SMILESCC(=O)NC1=CC[C@H]2[C@@H]3CC=C4CC(NC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H32N2O2/c1-14(26)24-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(25-15(2)27)23(19,4)12-10-20(18)22/h5,8-9,11,17-20H,6-7,10,12-13H2,1-4H3,(H,24,26)(H,25,27)/t17?,18-,19-,20-,22-,23-/m0/s1
InChIKeyQLZGIMVDOHMWOU-OPSVTXQQSA-N
MW368.52 g/mol
LogP3.86
Rot. Bonds2

About N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide

N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide (PubChem CID 154372749) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide.

Molecular Properties

Compound NameN-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide
PubChem CID154372749
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC NameN-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide
SMILESCC(=O)NC1=CC[C@H]2[C@@H]3CC=C4CC(NC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H32N2O2/c1-14(26)24-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(25-15(2)27)23(19,4)12-10-20(18)22/h5,8-9,11,17-20H,6-7,10,12-13H2,1-4H3,(H,24,26)(H,25,27)/t17?,18-,19-,20-,22-,23-/m0/s1
InChIKeyQLZGIMVDOHMWOU-OPSVTXQQSA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide with MolForge

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Related Compounds

N-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 157053983
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 118691065
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11198244
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 142950786
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 54243267
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 173127734

Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide?
The IUPAC name of N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide (CID 154372749) is N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide.
What is the SMILES notation for N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide?
The canonical SMILES for N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide is CC(=O)NC1=CC[C@H]2[C@@H]3CC=C4CC(NC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide?
The InChIKey is QLZGIMVDOHMWOU-OPSVTXQQSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-14(26)24-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(25-15(2)27)23(19,4)12-10-20(18)22/h5,8-9,11,17-20H,6-7,10,12-13H2,1-4H3,(H,24,26)(H,25,27)/t17?,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide?
N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide has a molecular weight of 368.52 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-yl]acetamide is sourced from PubChem (CID 154372749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).