3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate

C90H101N3O4 — CID 159172407

IUPAC3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)C1=CC=C2c1cccnc1.Cc1cccc(C)c1C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1.Cc1cccc(C)c1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/2C33H37NO2.C24H27N/c2*1-21-7-5-8-22(2)30(21)31(35)36-25-14-16-32(3)24(19-25)10-11-26-28-13-12-27(23-9-6-18-34-20-23)33(28,4)17-15-29(26)32;1-23-13-4-3-7-18(23)8-9-19-21-11-10-20(17-6-5-15-25-16-17)24(21,2)14-12-22(19)23/h2*5-10,12-13,18,20,25-26,29H,11,14-17,19H2,1-4H3;3,5-8,10-11,15-16,19,22H,4,9,12-14H2,1-2H3/t25-,26+,29+,32+,33-;25-,26-,29-,32-,33+;19-,22-,23-,24+/m100/s1
InChIKeyKLVWYTAWQVMHLK-GXALXVJZSA-N
MW1288.81 g/mol
LogP21.72
Rot. Bonds7

About 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate

3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate (PubChem CID 159172407) has the molecular formula C90H101N3O4 and a molecular weight of 1288.81 g/mol. Its IUPAC name is 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
PubChem CID159172407
Molecular FormulaC90H101N3O4
Molecular Weight1288.81 g/mol
Exact Mass1287.78
IUPAC Name3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)C1=CC=C2c1cccnc1.Cc1cccc(C)c1C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1.Cc1cccc(C)c1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/2C33H37NO2.C24H27N/c2*1-21-7-5-8-22(2)30(21)31(35)36-25-14-16-32(3)24(19-25)10-11-26-28-13-12-27(23-9-6-18-34-20-23)33(28,4)17-15-29(26)32;1-23-13-4-3-7-18(23)8-9-19-21-11-10-20(17-6-5-15-25-16-17)24(21,2)14-12-22(19)23/h2*5-10,12-13,18,20,25-26,29H,11,14-17,19H2,1-4H3;3,5-8,10-11,15-16,19,22H,4,9,12-14H2,1-2H3/t25-,26+,29+,32+,33-;25-,26-,29-,32-,33+;19-,22-,23-,24+/m100/s1
InChIKeyKLVWYTAWQVMHLK-GXALXVJZSA-N
XLogP21.72
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.81
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate?
The IUPAC name of 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate (CID 159172407) is 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate.
What is the SMILES notation for 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate?
The canonical SMILES for 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate is C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)C1=CC=C2c1cccnc1.Cc1cccc(C)c1C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1.Cc1cccc(C)c1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate?
The InChIKey is KLVWYTAWQVMHLK-GXALXVJZSA-N. The full InChI is InChI=1S/2C33H37NO2.C24H27N/c2*1-21-7-5-8-22(2)30(21)31(35)36-25-14-16-32(3)24(19-25)10-11-26-28-13-12-27(23-9-6-18-34-20-23)33(28,4)17-15-29(26)32;1-23-13-4-3-7-18(23)8-9-19-21-11-10-20(17-6-5-15-25-16-17)24(21,2)14-12-22(19)23/h2*5-10,12-13,18,20,25-26,29H,11,14-17,19H2,1-4H3;3,5-8,10-11,15-16,19,22H,4,9,12-14H2,1-2H3/t25-,26+,29+,32+,33-;25-,26-,29-,32-,33+;19-,22-,23-,24+/m100/s1.
What are the key properties of 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate?
3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate has a molecular weight of 1288.81 g/mol, XLogP of 21.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate is sourced from PubChem (CID 159172407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).