2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate

C33H42N3O8- — CID 172916529

About 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate

2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate (PubChem CID 172916529) has the molecular formula C33H42N3O8- and a molecular weight of 608.71 g/mol. Its IUPAC name is 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate.

Molecular Properties

• Compound Name: 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate
• PubChem CID: 172916529
• Molecular Formula: C33H42N3O8-
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.30
• IUPAC Name: 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate
• SMILES: C#C[C@@]1(O)CCC2C3CCC4=C/C(=N\OCC(=O)NC(Cc5ccc([O-])c(N(O)O)c5)C(=O)OC)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C33H43N3O8/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-44-19-29(38)34-26(30(39)43-4)16-20-6-9-28(37)27(17-20)36(41)42/h1,6,9,17-18,23-26,37,40-42H,7-8,10-16,19H2,2-4H3,(H,34,38)/p-1/b35-22-/t23?,24?,25?,26?,31-,32-,33+/m0/s1
• InChIKey: CTHGAWJWHJMFEL-WAHUHFPUSA-M
• XLogP: 3.24
• TPSA: 163.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

The IUPAC name of 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate (CID 172916529) is 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate.

What is the SMILES notation for 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

The canonical SMILES for 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate is C#C[C@@]1(O)CCC2C3CCC4=C/C(=N\OCC(=O)NC(Cc5ccc([O-])c(N(O)O)c5)C(=O)OC)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

The InChIKey is CTHGAWJWHJMFEL-WAHUHFPUSA-M. The full InChI is InChI=1S/C33H43N3O8/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-44-19-29(38)34-26(30(39)43-4)16-20-6-9-28(37)27(17-20)36(41)42/h1,6,9,17-18,23-26,37,40-42H,7-8,10-16,19H2,2-4H3,(H,34,38)/p-1/b35-22-/t23?,24?,25?,26?,31-,32-,33+/m0/s1.

What are the key properties of 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate has a molecular weight of 608.71 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate is sourced from PubChem (CID 172916529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).