(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C48H76N2O4Si — CID 159080640

IUPAC(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCOCCN[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C.COCCN[C@H]1CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CC[C@@]21C
InChIInChI=1S/C27H45NO2Si.C21H31NO2/c1-26(2,3)31(6,7)30-20-9-11-21-19(18-20)8-10-23-22(21)14-15-27(4)24(23)12-13-25(27)28-16-17-29-5;1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-12-24-2/h9,11,18,22-25,28H,8,10,12-17H2,1-7H3;4,6,13,17-20,22-23H,3,5,7-12H2,1-2H3/t22?,23?,24?,25-,27-;17?,18?,19?,20-,21-/m00/s1
InChIKeyKAUQYHYFRJFGAG-ITOWKUMASA-N
MW773.23 g/mol
LogP10.38
Rot. Bonds10

About (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 159080640) has the molecular formula C48H76N2O4Si and a molecular weight of 773.23 g/mol. Its IUPAC name is (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID159080640
Molecular FormulaC48H76N2O4Si
Molecular Weight773.23 g/mol
Exact Mass772.56
IUPAC Name(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCOCCN[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C.COCCN[C@H]1CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CC[C@@]21C
InChIInChI=1S/C27H45NO2Si.C21H31NO2/c1-26(2,3)31(6,7)30-20-9-11-21-19(18-20)8-10-23-22(21)14-15-27(4)24(23)12-13-25(27)28-16-17-29-5;1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-12-24-2/h9,11,18,22-25,28H,8,10,12-17H2,1-7H3;4,6,13,17-20,22-23H,3,5,7-12H2,1-2H3/t22?,23?,24?,25-,27-;17?,18?,19?,20-,21-/m00/s1
InChIKeyKAUQYHYFRJFGAG-ITOWKUMASA-N
XLogP10.38
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.23
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 159080640) is (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is COCCN[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C.COCCN[C@H]1CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CC[C@@]21C.
What is the InChIKey of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KAUQYHYFRJFGAG-ITOWKUMASA-N. The full InChI is InChI=1S/C27H45NO2Si.C21H31NO2/c1-26(2,3)31(6,7)30-20-9-11-21-19(18-20)8-10-23-22(21)14-15-27(4)24(23)12-13-25(27)28-16-17-29-5;1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-12-24-2/h9,11,18,22-25,28H,8,10,12-17H2,1-7H3;4,6,13,17-20,22-23H,3,5,7-12H2,1-2H3/t22?,23?,24?,25-,27-;17?,18?,19?,20-,21-/m00/s1.
What are the key properties of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 773.23 g/mol, XLogP of 10.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(2-methoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine;(13S,17S)-17-(2-methoxyethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159080640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).