N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide

C34H46N2O5 — CID 155268027

IUPACN-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide
SMILESCN(C)c1ccc2c(CCNC(=O)CO[C@H]3CC[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
InChIInChI=1S/C34H46N2O5/c1-33-14-11-24(37)18-22(33)5-7-26-27-9-10-30(34(27,2)15-12-28(26)33)40-20-31(38)35-16-13-21-17-32(39)41-29-19-23(36(3)4)6-8-25(21)29/h6,8,17,19,22,26-28,30H,5,7,9-16,18,20H2,1-4H3,(H,35,38)/t22-,26-,27-,28-,30-,33-,34-/m0/s1
InChIKeySGPBHHJUXNWJIA-ITJXHRBQSA-N
MW562.75 g/mol
LogP5.51
Rot. Bonds7

About N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide

N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide (PubChem CID 155268027) has the molecular formula C34H46N2O5 and a molecular weight of 562.75 g/mol. Its IUPAC name is N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide.

Molecular Properties

Compound NameN-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide
PubChem CID155268027
Molecular FormulaC34H46N2O5
Molecular Weight562.75 g/mol
Exact Mass562.34
IUPAC NameN-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide
SMILESCN(C)c1ccc2c(CCNC(=O)CO[C@H]3CC[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
InChIInChI=1S/C34H46N2O5/c1-33-14-11-24(37)18-22(33)5-7-26-27-9-10-30(34(27,2)15-12-28(26)33)40-20-31(38)35-16-13-21-17-32(39)41-29-19-23(36(3)4)6-8-25(21)29/h6,8,17,19,22,26-28,30H,5,7,9-16,18,20H2,1-4H3,(H,35,38)/t22-,26-,27-,28-,30-,33-,34-/m0/s1
InChIKeySGPBHHJUXNWJIA-ITJXHRBQSA-N
XLogP5.51
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide?
The IUPAC name of N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide (CID 155268027) is N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide.
What is the SMILES notation for N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide?
The canonical SMILES for N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide is CN(C)c1ccc2c(CCNC(=O)CO[C@H]3CC[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1.
What is the InChIKey of N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide?
The InChIKey is SGPBHHJUXNWJIA-ITJXHRBQSA-N. The full InChI is InChI=1S/C34H46N2O5/c1-33-14-11-24(37)18-22(33)5-7-26-27-9-10-30(34(27,2)15-12-28(26)33)40-20-31(38)35-16-13-21-17-32(39)41-29-19-23(36(3)4)6-8-25(21)29/h6,8,17,19,22,26-28,30H,5,7,9-16,18,20H2,1-4H3,(H,35,38)/t22-,26-,27-,28-,30-,33-,34-/m0/s1.
What are the key properties of N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide?
N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide has a molecular weight of 562.75 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,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]acetamide is sourced from PubChem (CID 155268027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).