(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

C25H44N2 — CID 59891618

IUPAC(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
SMILESCC1C[C@H](C(C)N(C)C)C2CCC3C(CC=C4CC(N(C)C)CC[C@@]43C)C12
InChIInChI=1S/C25H44N2/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,9-15H2,1-7H3/t16?,17?,19?,20?,21?,22-,23?,24?,25+/m1/s1
InChIKeyBWOVCCITPGBNAQ-SXCPWYQGSA-N
MW372.64 g/mol
LogP5.30
Rot. Bonds3

About (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

(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 (PubChem CID 59891618) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59891618
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name(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
SMILESCC1C[C@H](C(C)N(C)C)C2CCC3C(CC=C4CC(N(C)C)CC[C@@]43C)C12
InChIInChI=1S/C25H44N2/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,9-15H2,1-7H3/t16?,17?,19?,20?,21?,22-,23?,24?,25+/m1/s1
InChIKeyBWOVCCITPGBNAQ-SXCPWYQGSA-N
XLogP5.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.30
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,10,15-tetramethyl-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-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
(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
(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
(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,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
(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
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
(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
(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
8-(dimethylamino)-5,17,18-trimethyl-18-azapentacyclo[14.3.1.01,14.04,13.05,10]icos-10-en-2-ol
CID 163048392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C[C@H](C(C)N(C)C)C2CCC3C(CC=C4CC(N(C)C)CC[C@@]43C)C12.
What is the InChIKey of (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?
The InChIKey is BWOVCCITPGBNAQ-SXCPWYQGSA-N. The full InChI is InChI=1S/C25H44N2/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,9-15H2,1-7H3/t16?,17?,19?,20?,21?,22-,23?,24?,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.64 g/mol, XLogP of 5.30, 3 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,10,15-tetramethyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 59891618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).