ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate

C35H61NO3 — CID 163737091

IUPACethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate
SMILESCCOC(=O)CN(C)CCO[C@H]1CCC2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]32C)C1
InChIInChI=1S/C35H61NO3/c1-9-38-32(37)24-36(8)21-22-39-28-15-18-33(5)27(23-28)13-14-31-30(33)17-20-34(6)29(16-19-35(31,34)7)26(4)12-10-11-25(2)3/h13,25-26,28-31H,9-12,14-24H2,1-8H3/t26-,28+,29-,30+,31-,33?,34-,35+/m1/s1
InChIKeyLEOHPJCQQVNIAQ-BZDSFSROSA-N
MW543.88 g/mol
LogP8.30
Rot. Bonds12

About ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate

ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate (PubChem CID 163737091) has the molecular formula C35H61NO3 and a molecular weight of 543.88 g/mol. Its IUPAC name is ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate
PubChem CID163737091
Molecular FormulaC35H61NO3
Molecular Weight543.88 g/mol
Exact Mass543.47
IUPAC Nameethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate
SMILESCCOC(=O)CN(C)CCO[C@H]1CCC2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]32C)C1
InChIInChI=1S/C35H61NO3/c1-9-38-32(37)24-36(8)21-22-39-28-15-18-33(5)27(23-28)13-14-31-30(33)17-20-34(6)29(16-19-35(31,34)7)26(4)12-10-11-25(2)3/h13,25-26,28-31H,9-12,14-24H2,1-8H3/t26-,28+,29-,30+,31-,33?,34-,35+/m1/s1
InChIKeyLEOHPJCQQVNIAQ-BZDSFSROSA-N
XLogP8.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.88
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate with MolForge

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Related Compounds

[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate
CID 123699643
4-O-[(3S,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] 1-O-ethyl butanedioate
CID 71101831
butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 145088182
[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 59964186
[(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] ethyl carbonate
CID 57376098
ethyl 2-[2-[2-[[(3S,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]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate
CID 121356939
(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
N-[2-[[(3S,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]ethyl]-N,2-dimethylprop-2-enamide
CID 135214764
[(3S,8R,9R,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] 3-methylbutyl carbonate
CID 11885806
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutyl carbonate
CID 124897719
2-[3-[[(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]propyl-hydroxyamino]acetic acid
CID 121360495
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate (CID 163737091) is ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate is CCOC(=O)CN(C)CCO[C@H]1CCC2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]32C)C1.
What is the InChIKey of ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate?
The InChIKey is LEOHPJCQQVNIAQ-BZDSFSROSA-N. The full InChI is InChI=1S/C35H61NO3/c1-9-38-32(37)24-36(8)21-22-39-28-15-18-33(5)27(23-28)13-14-31-30(33)17-20-34(6)29(16-19-35(31,34)7)26(4)12-10-11-25(2)3/h13,25-26,28-31H,9-12,14-24H2,1-8H3/t26-,28+,29-,30+,31-,33?,34-,35+/m1/s1.
What are the key properties of ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate?
ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate has a molecular weight of 543.88 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate is sourced from PubChem (CID 163737091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).