N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C77H124N4O7Si2 — CID 160928537

About N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 160928537) has the molecular formula C77H124N4O7Si2 and a molecular weight of 1274.03 g/mol. Its IUPAC name is N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 160928537
• Molecular Formula: C77H124N4O7Si2
• Molecular Weight: 1274.03 g/mol
• Exact Mass: 1272.90
• IUPAC Name: N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCCN(C)C.COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCCN(C)C.COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@]2(C)C(=O)CCC12
• InChI: InChI=1S/C29H50N2O2Si.C25H38O3Si.C23H36N2O2/c1-28(2,3)34(8,9)33-26-18-20-10-11-22-21(23(20)19-25(26)32-7)14-15-29(4)24(22)12-13-27(29)30-16-17-31(5)6;1-24(2,3)29(6,7)28-22-14-16-8-9-18-17(19(16)15-21(22)27-5)12-13-25(4)20(18)10-11-23(25)26;1-23-10-9-16-17(19(23)7-8-22(23)24-11-12-25(2)3)6-5-15-13-20(26)21(27-4)14-18(15)16/h18-19,21-22,24,27,30H,10-17H2,1-9H3;14-15,17-18,20H,8-13H2,1-7H3;13-14,16-17,19,22,24,26H,5-12H2,1-4H3/t21?,22?,24?,27-,29-;17?,18?,20?,25-;16?,17?,19?,22-,23-/m000/s1
• InChIKey: SSYLPVUFATUIAV-PKLDEMQDSA-N
• XLogP: 16.74
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.03
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 160928537) is N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCCN(C)C.COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCCN(C)C.COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@]2(C)C(=O)CCC12.

What is the InChIKey of N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is SSYLPVUFATUIAV-PKLDEMQDSA-N. The full InChI is InChI=1S/C29H50N2O2Si.C25H38O3Si.C23H36N2O2/c1-28(2,3)34(8,9)33-26-18-20-10-11-22-21(23(20)19-25(26)32-7)14-15-29(4)24(22)12-13-27(29)30-16-17-31(5)6;1-24(2,3)29(6,7)28-22-14-16-8-9-18-17(19(16)15-21(22)27-5)12-13-25(4)20(18)10-11-23(25)26;1-23-10-9-16-17(19(23)7-8-22(23)24-11-12-25(2)3)6-5-15-13-20(26)21(27-4)14-18(15)16/h18-19,21-22,24,27,30H,10-17H2,1-9H3;14-15,17-18,20H,8-13H2,1-7H3;13-14,16-17,19,22,24,26H,5-12H2,1-4H3/t21?,22?,24?,27-,29-;17?,18?,20?,25-;16?,17?,19?,22-,23-/m000/s1.

What are the key properties of N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 1274.03 g/mol, XLogP of 16.74, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N',N'-dimethylethane-1,2-diamine;(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S,17S)-17-[2-(dimethylamino)ethylamino]-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 160928537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).