[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H52N2O2 — CID 99571272

About [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99571272) has the molecular formula C29H52N2O2 and a molecular weight of 460.75 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 99571272
• Molecular Formula: C29H52N2O2
• Molecular Weight: 460.75 g/mol
• Exact Mass: 460.40
• IUPAC Name: [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(CN(C)C)CN(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H52N2O2/c1-20(32)33-24-12-14-28(2)23(17-24)8-10-25-26-11-9-22(29(26,3)15-13-27(25)28)16-21(18-30(4)5)19-31(6)7/h21-27H,8-19H2,1-7H3/t22-,23+,24-,25+,26+,27+,28+,29-/m1/s1
• InChIKey: PICLLOBAUVAXDN-AUBLJOOZSA-N
• XLogP: 5.71
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99571272) is [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(CN(C)C)CN(C)C)CC[C@@H]32)C1.

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

The InChIKey is PICLLOBAUVAXDN-AUBLJOOZSA-N. The full InChI is InChI=1S/C29H52N2O2/c1-20(32)33-24-12-14-28(2)23(17-24)8-10-25-26-11-9-22(29(26,3)15-13-27(25)28)16-21(18-30(4)5)19-31(6)7/h21-27H,8-19H2,1-7H3/t22-,23+,24-,25+,26+,27+,28+,29-/m1/s1.

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

[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 460.75 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99571272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).