(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane

C118H155N15O6 — CID 158119382

About (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane

(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane (PubChem CID 158119382) has the molecular formula C118H155N15O6 and a molecular weight of 1879.64 g/mol. Its IUPAC name is (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane.

Molecular Properties

• Compound Name: (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane
• PubChem CID: 158119382
• Molecular Formula: C118H155N15O6
• Molecular Weight: 1879.64 g/mol
• Exact Mass: 1878.23
• IUPAC Name: (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane
• SMILES: C.C.C.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1.CC(C)C1CC(C=O)=C(n2nc3ccccc3n2)[C@@]1(C)C(C)C.CC(C)C1CC(C=O)=C(n2nnc3ccccc32)[C@@]1(C)C(C)C.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12
• InChI: InChI=1S/C27H33N3O2.C25H31N3O.C25H29N3O.2C19H25N3O.3CH4/c1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)30-24-7-5-4-6-23(24)28-29-30;2*1-24-13-11-17(29)15-16(24)7-8-18-19-9-10-23(25(19,2)14-12-20(18)24)28-22-6-4-3-5-21(22)26-27-28;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-17-9-7-6-8-16(17)20-21-22;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-20-16-8-6-7-9-17(16)21-22;;;/h4-8,11,19-22H,9-10,12-16H2,1-3H3;3-7,10,17-20,29H,8-9,11-15H2,1-2H3;3-6,10,15,18-20H,7-9,11-14H2,1-2H3;2*6-9,11-13,15H,10H2,1-5H3;3*1H4/t19-,20?,21?,22?,26-,27-;17-,18?,19?,20?,24-,25-;18?,19?,20?,24-,25-;2*15?,19-;;;/m00000.../s1
• InChIKey: FRKNABFLONMYMM-SGQGUNTKSA-N
• XLogP: 26.66
• TPSA: 251.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.64
LogP ≤ 5	26.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane?

The IUPAC name of (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane (CID 158119382) is (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane.

What is the SMILES notation for (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane?

The canonical SMILES for (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane is C.C.C.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1.CC(C)C1CC(C=O)=C(n2nc3ccccc3n2)[C@@]1(C)C(C)C.CC(C)C1CC(C=O)=C(n2nnc3ccccc32)[C@@]1(C)C(C)C.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.

What is the InChIKey of (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane?

The InChIKey is FRKNABFLONMYMM-SGQGUNTKSA-N. The full InChI is InChI=1S/C27H33N3O2.C25H31N3O.C25H29N3O.2C19H25N3O.3CH4/c1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)30-24-7-5-4-6-23(24)28-29-30;2*1-24-13-11-17(29)15-16(24)7-8-18-19-9-10-23(25(19,2)14-12-20(18)24)28-22-6-4-3-5-21(22)26-27-28;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-17-9-7-6-8-16(17)20-21-22;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-20-16-8-6-7-9-17(16)21-22;;;/h4-8,11,19-22H,9-10,12-16H2,1-3H3;3-7,10,17-20,29H,8-9,11-15H2,1-2H3;3-6,10,15,18-20H,7-9,11-14H2,1-2H3;2*6-9,11-13,15H,10H2,1-5H3;3*1H4/t19-,20?,21?,22?,26-,27-;17-,18?,19?,20?,24-,25-;18?,19?,20?,24-,25-;2*15?,19-;;;/m00000.../s1.

What are the key properties of (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane?

(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane has a molecular weight of 1879.64 g/mol, XLogP of 26.66, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane is sourced from PubChem (CID 158119382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).