1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole

C26H34N2 — CID 90778949

IUPAC1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole
SMILESC[C@]12C=CCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(n3ncc4ccccc43)CC[C@@H]12
InChIInChI=1S/C26H34N2/c1-25-15-6-5-8-19(25)10-11-20-21-12-13-24(26(21,2)16-14-22(20)25)28-23-9-4-3-7-18(23)17-27-28/h3-4,6-7,9,15,17,19-22,24H,5,8,10-14,16H2,1-2H3/t19?,20-,21-,22+,24?,25-,26-/m0/s1
InChIKeyTWTYCBWZJIQFCI-YATYIZLYSA-N
MW374.57 g/mol
LogP6.79
Rot. Bonds1

About 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole

1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole (PubChem CID 90778949) has the molecular formula C26H34N2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole.

Molecular Properties

Compound Name1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole
PubChem CID90778949
Molecular FormulaC26H34N2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole
SMILESC[C@]12C=CCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(n3ncc4ccccc43)CC[C@@H]12
InChIInChI=1S/C26H34N2/c1-25-15-6-5-8-19(25)10-11-20-21-12-13-24(26(21,2)16-14-22(20)25)28-23-9-4-3-7-18(23)17-27-28/h3-4,6-7,9,15,17,19-22,24H,5,8,10-14,16H2,1-2H3/t19?,20-,21-,22+,24?,25-,26-/m0/s1
InChIKeyTWTYCBWZJIQFCI-YATYIZLYSA-N
XLogP6.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-amine
CID 57267897
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethane-1,1-diol
CID 175365913
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 57029631
(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene
CID 21116896
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91068731
2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole
CID 68933676
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397999
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide
CID 59691348
1-(1,4-dioxaspiro[4.5]decan-8-yl)indazole
CID 59541145

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole?
The IUPAC name of 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole (CID 90778949) is 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole.
What is the SMILES notation for 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole?
The canonical SMILES for 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole is C[C@]12C=CCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(n3ncc4ccccc43)CC[C@@H]12.
What is the InChIKey of 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole?
The InChIKey is TWTYCBWZJIQFCI-YATYIZLYSA-N. The full InChI is InChI=1S/C26H34N2/c1-25-15-6-5-8-19(25)10-11-20-21-12-13-24(26(21,2)16-14-22(20)25)28-23-9-4-3-7-18(23)17-27-28/h3-4,6-7,9,15,17,19-22,24H,5,8,10-14,16H2,1-2H3/t19?,20-,21-,22+,24?,25-,26-/m0/s1.
What are the key properties of 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole?
1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole has a molecular weight of 374.57 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole is sourced from PubChem (CID 90778949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).