(8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C26H32N4O2 — CID 67700560

IUPAC(8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc2n[nH]nc12
InChIInChI=1S/C26H32N4O2/c1-25-12-10-16(31)14-15(25)6-7-17-18-8-9-20(26(18,2)13-11-19(17)25)24(32)27-21-4-3-5-22-23(21)29-30-28-22/h3-5,14,17-20H,6-13H2,1-2H3,(H,27,32)(H,28,29,30)/t17-,18-,19-,20+,25-,26-/m0/s1
InChIKeyJIANUIJQSJOWCV-LADKUVSDSA-N
MW432.57 g/mol
LogP5.04
Rot. Bonds2

About (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 67700560) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID67700560
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc2n[nH]nc12
InChIInChI=1S/C26H32N4O2/c1-25-12-10-16(31)14-15(25)6-7-17-18-8-9-20(26(18,2)13-11-19(17)25)24(32)27-21-4-3-5-22-23(21)29-30-28-22/h3-5,14,17-20H,6-13H2,1-2H3,(H,27,32)(H,28,29,30)/t17-,18-,19-,20+,25-,26-/m0/s1
InChIKeyJIANUIJQSJOWCV-LADKUVSDSA-N
XLogP5.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68975826
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 67744635
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68973403
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 67700560) is (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc2n[nH]nc12.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is JIANUIJQSJOWCV-LADKUVSDSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-25-12-10-16(31)14-15(25)6-7-17-18-8-9-20(26(18,2)13-11-19(17)25)24(32)27-21-4-3-5-22-23(21)29-30-28-22/h3-5,14,17-20H,6-13H2,1-2H3,(H,27,32)(H,28,29,30)/t17-,18-,19-,20+,25-,26-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-N-(2H-benzotriazol-4-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 67700560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).