2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide

C38H50N2O5 — CID 163206706

IUPAC2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide
SMILESC[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC[C@@H]2OCC(=O)NCCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C38H50N2O5/c1-37-14-11-26(41)21-25(37)7-8-27-30-9-10-32(38(30,2)15-12-31(27)37)44-22-33(42)39-16-13-23-20-34(43)45-36-28-6-4-18-40-17-3-5-24(35(28)40)19-29(23)36/h19-20,25,27,30-32H,3-18,21-22H2,1-2H3,(H,39,42)/t25-,27?,30?,31?,32-,37-,38-/m0/s1
InChIKeyHODDJWYGGIPXSE-IQHXDQPGSA-N
MW614.83 g/mol
LogP6.15
Rot. Bonds6

About 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide

2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide (PubChem CID 163206706) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide
PubChem CID163206706
Molecular FormulaC38H50N2O5
Molecular Weight614.83 g/mol
Exact Mass614.37
IUPAC Name2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide
SMILESC[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC[C@@H]2OCC(=O)NCCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C38H50N2O5/c1-37-14-11-26(41)21-25(37)7-8-27-30-9-10-32(38(30,2)15-12-31(27)37)44-22-33(42)39-16-13-23-20-34(43)45-36-28-6-4-18-40-17-3-5-24(35(28)40)19-29(23)36/h19-20,25,27,30-32H,3-18,21-22H2,1-2H3,(H,39,42)/t25-,27?,30?,31?,32-,37-,38-/m0/s1
InChIKeyHODDJWYGGIPXSE-IQHXDQPGSA-N
XLogP6.15
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide?
The IUPAC name of 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide (CID 163206706) is 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide is C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC[C@@H]2OCC(=O)NCCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide?
The InChIKey is HODDJWYGGIPXSE-IQHXDQPGSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-37-14-11-26(41)21-25(37)7-8-27-30-9-10-32(38(30,2)15-12-31(27)37)44-22-33(42)39-16-13-23-20-34(43)45-36-28-6-4-18-40-17-3-5-24(35(28)40)19-29(23)36/h19-20,25,27,30-32H,3-18,21-22H2,1-2H3,(H,39,42)/t25-,27?,30?,31?,32-,37-,38-/m0/s1.
What are the key properties of 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide?
2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide has a molecular weight of 614.83 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide is sourced from PubChem (CID 163206706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).