17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol

C29H52N2O — CID 633004

About 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol

17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol (PubChem CID 633004) has the molecular formula C29H52N2O and a molecular weight of 444.75 g/mol. Its IUPAC name is 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol.

Molecular Properties

• Compound Name: 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
• PubChem CID: 633004
• Molecular Formula: C29H52N2O
• Molecular Weight: 444.75 g/mol
• Exact Mass: 444.41
• IUPAC Name: 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
• SMILES: CC(C)C1CN(C2CCC3(C)C(CCC4C3CCC3(C)C4CCC3C(C)N(C)C)C2O)C1
• InChI: InChI=1S/C29H52N2O/c1-18(2)20-16-31(17-20)26-13-15-29(5)24-12-14-28(4)22(19(3)30(6)7)10-11-23(28)21(24)8-9-25(29)27(26)32/h18-27,32H,8-17H2,1-7H3
• InChIKey: SZYULQBIYCNAHP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?

The IUPAC name of 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol (CID 633004) is 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol.

What is the SMILES notation for 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?

The canonical SMILES for 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol is CC(C)C1CN(C2CCC3(C)C(CCC4C3CCC3(C)C4CCC3C(C)N(C)C)C2O)C1.

What is the InChIKey of 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?

The InChIKey is SZYULQBIYCNAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O/c1-18(2)20-16-31(17-20)26-13-15-29(5)24-12-14-28(4)22(19(3)30(6)7)10-11-23(28)21(24)8-9-25(29)27(26)32/h18-27,32H,8-17H2,1-7H3.

What are the key properties of 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?

17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol has a molecular weight of 444.75 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol is sourced from PubChem (CID 633004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).