1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole

C26H33N3 — CID 58266236

IUPAC1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole
SMILESC[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1
InChIInChI=1S/C26H33N3/c1-17-12-14-25(2)18(16-17)8-9-19-20-10-11-24(26(20,3)15-13-21(19)25)29-23-7-5-4-6-22(23)27-28-29/h4-8,11,17,19-21H,9-10,12-16H2,1-3H3/t17-,19?,20?,21?,25-,26-/m0/s1
InChIKeyDYRKUUQRIVUZQC-IJBCHEEISA-N
MW387.57 g/mol
LogP6.48
Rot. Bonds1

About 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole

1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole (PubChem CID 58266236) has the molecular formula C26H33N3 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole.

Molecular Properties

Compound Name1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole
PubChem CID58266236
Molecular FormulaC26H33N3
Molecular Weight387.57 g/mol
Exact Mass387.27
IUPAC Name1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole
SMILESC[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1
InChIInChI=1S/C26H33N3/c1-17-12-14-25(2)18(16-17)8-9-19-20-10-11-24(26(20,3)15-13-21(19)25)29-23-7-5-4-6-22(23)27-28-29/h4-8,11,17,19-21H,9-10,12-16H2,1-3H3/t17-,19?,20?,21?,25-,26-/m0/s1
InChIKeyDYRKUUQRIVUZQC-IJBCHEEISA-N
XLogP6.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 129049271
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123895472
[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59842319
1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 90460921
[(3S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 147112778
[(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142285194
(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 70958199
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
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
(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159100241
3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 153335344

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole?
The IUPAC name of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole (CID 58266236) is 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole.
What is the SMILES notation for 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole?
The canonical SMILES for 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole is C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1.
What is the InChIKey of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole?
The InChIKey is DYRKUUQRIVUZQC-IJBCHEEISA-N. The full InChI is InChI=1S/C26H33N3/c1-17-12-14-25(2)18(16-17)8-9-19-20-10-11-24(26(20,3)15-13-21(19)25)29-23-7-5-4-6-22(23)27-28-29/h4-8,11,17,19-21H,9-10,12-16H2,1-3H3/t17-,19?,20?,21?,25-,26-/m0/s1.
What are the key properties of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole?
1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole has a molecular weight of 387.57 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole is sourced from PubChem (CID 58266236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).