2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane

C66H143NO3 — CID 144911721

IUPAC2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane
SMILESC/C=C\C.CC.CC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCOCC(C)(N)CO)CCC4(C)C3CCC12C.CCC.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/C37H67NO3.C4H8.7C3H8.2C2H6/c1-27(2)12-11-13-28(3)32-16-17-33-31-15-14-29-24-30(18-20-36(29,5)34(31)19-21-37(32,33)6)41-23-10-8-7-9-22-40-26-35(4,38)25-39;1-3-4-2;7*1-3-2;2*1-2/h14,27-28,30-34,39H,7-13,15-26,38H2,1-6H3;3-4H,1-2H3;7*3H2,1-2H3;2*1-2H3/b;4-3-;;;;;;;;;
InChIKeyXBAKCSBODQXDSU-YNRAEFEXSA-N
MW998.87 g/mol
LogP22.25
Rot. Bonds16

About 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane

2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane (PubChem CID 144911721) has the molecular formula C66H143NO3 and a molecular weight of 998.87 g/mol. Its IUPAC name is 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane.

Molecular Properties

Compound Name2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane
PubChem CID144911721
Molecular FormulaC66H143NO3
Molecular Weight998.87 g/mol
Exact Mass998.11
IUPAC Name2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane
SMILESC/C=C\C.CC.CC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCOCC(C)(N)CO)CCC4(C)C3CCC12C.CCC.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/C37H67NO3.C4H8.7C3H8.2C2H6/c1-27(2)12-11-13-28(3)32-16-17-33-31-15-14-29-24-30(18-20-36(29,5)34(31)19-21-37(32,33)6)41-23-10-8-7-9-22-40-26-35(4,38)25-39;1-3-4-2;7*1-3-2;2*1-2/h14,27-28,30-34,39H,7-13,15-26,38H2,1-6H3;3-4H,1-2H3;7*3H2,1-2H3;2*1-2H3/b;4-3-;;;;;;;;;
InChIKeyXBAKCSBODQXDSU-YNRAEFEXSA-N
XLogP22.25
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.87
LogP ≤ 522.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane with MolForge

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Related Compounds

8-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 67956785
4-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
CID 70876511
8-[[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 121298106
2-amino-2-[9-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol
CID 118976546
8-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octane-1-thiol
CID 129026960
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 99574416
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol
CID 146367603
(3S,9S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 135251296
(3S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 122664377

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane?
The IUPAC name of 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane (CID 144911721) is 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane.
What is the SMILES notation for 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane?
The canonical SMILES for 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane is C/C=C\C.CC.CC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCOCC(C)(N)CO)CCC4(C)C3CCC12C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.
What is the InChIKey of 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane?
The InChIKey is XBAKCSBODQXDSU-YNRAEFEXSA-N. The full InChI is InChI=1S/C37H67NO3.C4H8.7C3H8.2C2H6/c1-27(2)12-11-13-28(3)32-16-17-33-31-15-14-29-24-30(18-20-36(29,5)34(31)19-21-37(32,33)6)41-23-10-8-7-9-22-40-26-35(4,38)25-39;1-3-4-2;7*1-3-2;2*1-2/h14,27-28,30-34,39H,7-13,15-26,38H2,1-6H3;3-4H,1-2H3;7*3H2,1-2H3;2*1-2H3/b;4-3-;;;;;;;;;.
What are the key properties of 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane?
2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane has a molecular weight of 998.87 g/mol, XLogP of 22.25, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-methylpropan-1-ol;(Z)-but-2-ene;ethane;propane is sourced from PubChem (CID 144911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).