[6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate

C65H101N5O22 — CID 59063954

About [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate

[6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate (PubChem CID 59063954) has the molecular formula C65H101N5O22 and a molecular weight of 1304.54 g/mol. Its IUPAC name is [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate
• PubChem CID: 59063954
• Molecular Formula: C65H101N5O22
• Molecular Weight: 1304.54 g/mol
• Exact Mass: 1303.69
• IUPAC Name: [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCCC(=O)NCCN[C@@H]3C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C5=C(O)c6c(O)cccc6[C@@](C)(O)[C@H]5C[C@@H]34)C(C)O2)C(C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C65H101N5O22/c1-14-40-64(12,84)52(76)32(5)46(66)30(3)27-61(9,82)55(91-59-48(73)29(2)25-31(4)87-59)33(6)51(34(7)58(80)89-40)90-42-28-62(10,86-13)56(35(8)88-42)92-60(81)70-22-17-15-16-21-41(72)68-23-24-69-47-38-26-37-44(49(74)43-36(63(37,11)83)19-18-20-39(43)71)53(77)65(38,85)54(78)45(50(47)75)57(67)79/h18-20,29-35,37-38,40,42,46-48,51-52,55-56,59,69,71,73-74,76,78,82-85H,14-17,21-28,66H2,1-13H3,(H2,67,79)(H,68,72)(H,70,81)/t29?,30-,31?,32+,33?,34-,35?,37+,38+,40-,42?,46+,47+,48?,51+,52-,55-,56?,59?,61-,62?,63-,64-,65+/m1/s1
• InChIKey: KIXVWUQEMSCHDA-LCSOMJESSA-N
• XLogP: 2.33
• TPSA: 437.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.54
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate?

The IUPAC name of [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate (CID 59063954) is [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate?

The canonical SMILES for [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCCC(=O)NCCN[C@@H]3C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C5=C(O)c6c(O)cccc6[C@@](C)(O)[C@H]5C[C@@H]34)C(C)O2)C(C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate?

The InChIKey is KIXVWUQEMSCHDA-LCSOMJESSA-N. The full InChI is InChI=1S/C65H101N5O22/c1-14-40-64(12,84)52(76)32(5)46(66)30(3)27-61(9,82)55(91-59-48(73)29(2)25-31(4)87-59)33(6)51(34(7)58(80)89-40)90-42-28-62(10,86-13)56(35(8)88-42)92-60(81)70-22-17-15-16-21-41(72)68-23-24-69-47-38-26-37-44(49(74)43-36(63(37,11)83)19-18-20-39(43)71)53(77)65(38,85)54(78)45(50(47)75)57(67)79/h18-20,29-35,37-38,40,42,46-48,51-52,55-56,59,69,71,73-74,76,78,82-85H,14-17,21-28,66H2,1-13H3,(H2,67,79)(H,68,72)(H,70,81)/t29?,30-,31?,32+,33?,34-,35?,37+,38+,40-,42?,46+,47+,48?,51+,52-,55-,56?,59?,61-,62?,63-,64-,65+/m1/s1.

What are the key properties of [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate?

[6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate has a molecular weight of 1304.54 g/mol, XLogP of 2.33, 18 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59063954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).