(2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C99H125N7O4 — CID 157456760

About (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 157456760) has the molecular formula C99H125N7O4 and a molecular weight of 1477.13 g/mol. Its IUPAC name is (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 157456760
• Molecular Formula: C99H125N7O4
• Molecular Weight: 1477.13 g/mol
• Exact Mass: 1475.98
• IUPAC Name: (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@@H](O)CC[C@@]1(C)C=CCC2C1CC[C@]1(C)C(c3cncnc3)=CCC21.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
• InChI: InChI=1S/C26H32N2O.C26H30N2O.C24H31NO.C23H32N2O/c2*1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23;1-16(26)8-11-22(2)10-4-5-18-20(22)9-12-23(3)19(6-7-21(18)23)17-13-24-15-25-14-17/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3-6,10,15-16,19-21H,7-9,11-14H2,1-2H3;3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3;4,6,10,13-16,18,20-21,26H,5,7-9,11-12H2,1-3H3/t18-,19?,20?,21?,25-,26-;19?,20?,21?,25-,26-;18-,19?,21?,22?,23-,24+;16-,18?,20?,21?,22-,23-/m0001/s1
• InChIKey: BTLIVLWQLCTWMC-BCKKPSFDSA-N
• XLogP: 22.27
• TPSA: 152.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.13
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 157456760) is (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H](O)CC[C@@]1(C)C=CCC2C1CC[C@]1(C)C(c3cncnc3)=CCC21.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.

What is the InChIKey of (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is BTLIVLWQLCTWMC-BCKKPSFDSA-N. The full InChI is InChI=1S/C26H32N2O.C26H30N2O.C24H31NO.C23H32N2O/c2*1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23;1-16(26)8-11-22(2)10-4-5-18-20(22)9-12-23(3)19(6-7-21(18)23)17-13-24-15-25-14-17/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3-6,10,15-16,19-21H,7-9,11-14H2,1-2H3;3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3;4,6,10,13-16,18,20-21,26H,5,7-9,11-12H2,1-3H3/t18-,19?,20?,21?,25-,26-;19?,20?,21?,25-,26-;18-,19?,21?,22?,23-,24+;16-,18?,20?,21?,22-,23-/m0001/s1.

What are the key properties of (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 1477.13 g/mol, XLogP of 22.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-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-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 157456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).