2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide

C32H56N2O3 — CID 143118518

IUPAC2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1
InChIInChI=1S/C32H56N2O3/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-18-24(37-20-30(36)34-19-29(35)33-6)14-16-31(23,4)28(25)15-17-32(26,27)5/h21-28H,7-20H2,1-6H3,(H,33,35)(H,34,36)/t22?,23?,24-,25?,26+,27?,28?,31-,32+/m0/s1
InChIKeyJIHKWCQUTMOUHI-OJWIHYAXSA-N
MW516.81 g/mol
LogP6.36
Rot. Bonds10

About 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide

2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide (PubChem CID 143118518) has the molecular formula C32H56N2O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide
PubChem CID143118518
Molecular FormulaC32H56N2O3
Molecular Weight516.81 g/mol
Exact Mass516.43
IUPAC Name2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1
InChIInChI=1S/C32H56N2O3/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-18-24(37-20-30(36)34-19-29(35)33-6)14-16-31(23,4)28(25)15-17-32(26,27)5/h21-28H,7-20H2,1-6H3,(H,33,35)(H,34,36)/t22?,23?,24-,25?,26+,27?,28?,31-,32+/m0/s1
InChIKeyJIHKWCQUTMOUHI-OJWIHYAXSA-N
XLogP6.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide with MolForge

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Related Compounds

2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl N-methylcarbamate
CID 99572818
2-[[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl N-ethylcarbamate
CID 99575529
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
2-[2-[2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethanol
CID 172870285
N-[2-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]-2-methylprop-2-enamide
CID 135218596
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
3-[[(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
CID 69003250
[(3S,5S,8S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 177101509
3-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol;ethane
CID 142066865
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 99594443
azane;[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175821433

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide (CID 143118518) is 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide is CNC(=O)CNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1.
What is the InChIKey of 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide?
The InChIKey is JIHKWCQUTMOUHI-OJWIHYAXSA-N. The full InChI is InChI=1S/C32H56N2O3/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-18-24(37-20-30(36)34-19-29(35)33-6)14-16-31(23,4)28(25)15-17-32(26,27)5/h21-28H,7-20H2,1-6H3,(H,33,35)(H,34,36)/t22?,23?,24-,25?,26+,27?,28?,31-,32+/m0/s1.
What are the key properties of 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide?
2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide has a molecular weight of 516.81 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 143118518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).