2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide

C33H42N2O6 — CID 155268063

IUPAC2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
SMILESCOc1ccc2c(CCNC(=O)CO/N=C3/CC[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
InChIInChI=1S/C33H42N2O6/c1-32-13-10-22(36)17-21(32)4-6-25-26-8-9-29(33(26,2)14-11-27(25)32)35-40-19-30(37)34-15-12-20-16-31(38)41-28-18-23(39-3)5-7-24(20)28/h5,7,16,18,21,25-27H,4,6,8-15,17,19H2,1-3H3,(H,34,37)/b35-29-/t21-,25-,26-,27-,32-,33-/m0/s1
InChIKeyQRLSZDJQWASLDG-YHCYWAMVSA-N
MW562.71 g/mol
LogP5.44
Rot. Bonds7

About 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide

2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide (PubChem CID 155268063) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
PubChem CID155268063
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Name2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
SMILESCOc1ccc2c(CCNC(=O)CO/N=C3/CC[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
InChIInChI=1S/C33H42N2O6/c1-32-13-10-22(36)17-21(32)4-6-25-26-8-9-29(33(26,2)14-11-27(25)32)35-40-19-30(37)34-15-12-20-16-31(38)41-28-18-23(39-3)5-7-24(20)28/h5,7,16,18,21,25-27H,4,6,8-15,17,19H2,1-3H3,(H,34,37)/b35-29-/t21-,25-,26-,27-,32-,33-/m0/s1
InChIKeyQRLSZDJQWASLDG-YHCYWAMVSA-N
XLogP5.44
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide (CID 155268063) is 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide is COc1ccc2c(CCNC(=O)CO/N=C3/CC[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 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?
The InChIKey is QRLSZDJQWASLDG-YHCYWAMVSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-32-13-10-22(36)17-21(32)4-6-25-26-8-9-29(33(26,2)14-11-27(25)32)35-40-19-30(37)34-15-12-20-16-31(38)41-28-18-23(39-3)5-7-24(20)28/h5,7,16,18,21,25-27H,4,6,8-15,17,19H2,1-3H3,(H,34,37)/b35-29-/t21-,25-,26-,27-,32-,33-/m0/s1.
What are the key properties of 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?
2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide has a molecular weight of 562.71 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide is sourced from PubChem (CID 155268063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).