(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine

C28H52N2Sn — CID 59891582

IUPAC(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESCC([C@H]1CC(C[119Sn](C)(C)C)C2C3CC=C4CC(N(C)C)CC[C@]4(C)C3CCC21)N(C)C
InChIInChI=1S/C25H43N2.3CH3.Sn/c1-16-14-22(17(2)26(4)5)20-10-11-23-21(24(16)20)9-8-18-15-19(27(6)7)12-13-25(18,23)3;;;;/h8,16-17,19-24H,1,9-15H2,2-7H3;3*1H3;/t16?,17?,19?,20?,21?,22-,23?,24?,25+;;;;/m1..../s1/i;;;;1+0
InChIKeyCCQODBXVSVFDOF-SMCFWDIMSA-N
MW535.64 g/mol
LogP6.62
Rot. Bonds5

About (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine

(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 59891582) has the molecular formula C28H52N2Sn and a molecular weight of 535.64 g/mol. Its IUPAC name is (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine
PubChem CID59891582
Molecular FormulaC28H52N2Sn
Molecular Weight535.64 g/mol
Exact Mass535.32
IUPAC Name(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESCC([C@H]1CC(C[119Sn](C)(C)C)C2C3CC=C4CC(N(C)C)CC[C@]4(C)C3CCC21)N(C)C
InChIInChI=1S/C25H43N2.3CH3.Sn/c1-16-14-22(17(2)26(4)5)20-10-11-23-21(24(16)20)9-8-18-15-19(27(6)7)12-13-25(18,23)3;;;;/h8,16-17,19-24H,1,9-15H2,2-7H3;3*1H3;/t16?,17?,19?,20?,21?,22-,23?,24?,25+;;;;/m1..../s1/i;;;;1+0
InChIKeyCCQODBXVSVFDOF-SMCFWDIMSA-N
XLogP6.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine with MolForge

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Related Compounds

(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10,15-tetramethyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 59891618
(3S,8S,9S,10R,13S,14R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 162936218
(13S)-17-[1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 5317083
(3R,8S,9S,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032284
(3R,8S,9R,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032286
(3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 132508274
1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162909091
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
(3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 162930706
3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162923191
(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
CID 5318070
N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 162964382

Frequently Asked Questions

What is the IUPAC name of (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine (CID 59891582) is (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine is CC([C@H]1CC(C[119Sn](C)(C)C)C2C3CC=C4CC(N(C)C)CC[C@]4(C)C3CCC21)N(C)C.
What is the InChIKey of (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is CCQODBXVSVFDOF-SMCFWDIMSA-N. The full InChI is InChI=1S/C25H43N2.3CH3.Sn/c1-16-14-22(17(2)26(4)5)20-10-11-23-21(24(16)20)9-8-18-15-19(27(6)7)12-13-25(18,23)3;;;;/h8,16-17,19-24H,1,9-15H2,2-7H3;3*1H3;/t16?,17?,19?,20?,21?,22-,23?,24?,25+;;;;/m1..../s1/i;;;;1+0.
What are the key properties of (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine?
(10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 535.64 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,17S)-17-[1-(dimethylamino)ethyl]-N,N,10-trimethyl-15-((119Sn)trimethyl(119Sn)stannylmethyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 59891582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).