[(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate

C51H83N5O19 — CID 71603627

About [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate

[(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate (PubChem CID 71603627) has the molecular formula C51H83N5O19 and a molecular weight of 1070.24 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate
• PubChem CID: 71603627
• Molecular Formula: C51H83N5O19
• Molecular Weight: 1070.24 g/mol
• Exact Mass: 1069.57
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H83N5O19/c1-15-37-51(10,63)43(60)29(4)40(58)27(2)25-49(8,68-13)44(74-47-41(59)36(54(11)12)20-28(3)70-47)30(5)42(31(6)46(61)72-37)73-39-26-50(9,69-14)45(32(7)71-39)75-48(62)53-19-17-16-18-52-38(57)23-33-21-34(55(64)65)24-35(22-33)56(66)67/h21-22,24,27-32,36-37,39,41-45,47,59-60,63H,15-20,23,25-26H2,1-14H3,(H,52,57)(H,53,62)/t27-,28-,29-,30-,31-,32+,36+,37+,39+,41-,42+,43+,44?,45+,47+,49-,50-,51-/m1/s1
• InChIKey: PEPHWPHFYADCFP-KXMVTOMTSA-N
• XLogP: 4.13
• TPSA: 316.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.24
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate (CID 71603627) is [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate?

The InChIKey is PEPHWPHFYADCFP-KXMVTOMTSA-N. The full InChI is InChI=1S/C51H83N5O19/c1-15-37-51(10,63)43(60)29(4)40(58)27(2)25-49(8,68-13)44(74-47-41(59)36(54(11)12)20-28(3)70-47)30(5)42(31(6)46(61)72-37)73-39-26-50(9,69-14)45(32(7)71-39)75-48(62)53-19-17-16-18-52-38(57)23-33-21-34(55(64)65)24-35(22-33)56(66)67/h21-22,24,27-32,36-37,39,41-45,47,59-60,63H,15-20,23,25-26H2,1-14H3,(H,52,57)(H,53,62)/t27-,28-,29-,30-,31-,32+,36+,37+,39+,41-,42+,43+,44?,45+,47+,49-,50-,51-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate?

[(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate has a molecular weight of 1070.24 g/mol, XLogP of 4.13, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5R,7R,9R,11S,12S,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[2-(3,5-dinitrophenyl)acetyl]amino]butyl]carbamate is sourced from PubChem (CID 71603627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).