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

C33H44N2O6 — CID 155268082

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

2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide (PubChem CID 155268082) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
• PubChem CID: 155268082
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
• SMILES: COc1ccc2c(CCNC(=O)CO/N=C3/CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
• InChI: InChI=1S/C33H44N2O6/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/h5,7,16,18,21-22,25-27,36H,4,6,8-15,17,19H2,1-3H3,(H,34,37)/b35-29-/t21-,22+,25-,26-,27-,32-,33-/m0/s1
• InChIKey: GYWXEYBKROHPJN-XONYFBGHSA-N
• XLogP: 5.24
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?

The IUPAC name of 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide (CID 155268082) is 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?

The canonical SMILES for 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1.

What is the InChIKey of 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?

The InChIKey is GYWXEYBKROHPJN-XONYFBGHSA-N. The full InChI is InChI=1S/C33H44N2O6/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/h5,7,16,18,21-22,25-27,36H,4,6,8-15,17,19H2,1-3H3,(H,34,37)/b35-29-/t21-,22+,25-,26-,27-,32-,33-/m0/s1.

What are the key properties of 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide?

2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide has a molecular weight of 564.72 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide is sourced from PubChem (CID 155268082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).