[6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate

C64H98N4O22 — CID 59063910

About [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate

[6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate (PubChem CID 59063910) has the molecular formula C64H98N4O22 and a molecular weight of 1275.49 g/mol. Its IUPAC name is [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate.

Molecular Properties

• Compound Name: [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate
• PubChem CID: 59063910
• Molecular Formula: C64H98N4O22
• Molecular Weight: 1275.49 g/mol
• Exact Mass: 1274.67
• IUPAC Name: [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCNC(=O)Nc3ccc4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](C)[C@@H]5C[C@@H]3[C@]4(C)O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C64H98N4O22/c1-16-40-63(14,82)50(73)31(6)30(5)28(3)25-60(11,80)53(89-57-45(69)27(2)23-29(4)85-57)33(8)49(34(9)56(77)87-40)88-41-26-61(12,84-15)54(35(10)86-41)90-59(79)67-22-18-17-21-66-58(78)68-39-20-19-36-42(47(39)71)48(72)43-38(62(36,13)81)24-37-32(7)46(70)44(55(65)76)52(75)64(37,83)51(43)74/h19-20,27-35,37-38,40-41,45,49-50,53-54,57,69,71-73,75,80-83H,16-18,21-26H2,1-15H3,(H2,65,76)(H,67,79)(H2,66,68,78)/t27?,28-,29?,30+,31+,32+,33?,34-,35?,37+,38+,40-,41?,45?,49+,50-,53-,54?,57?,60-,61?,62-,63-,64+/m1/s1
• InChIKey: PIILEHXEPZFSKQ-WQAJUNTLSA-N
• XLogP: 4.54
• TPSA: 411.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.49
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate?

The IUPAC name of [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate (CID 59063910) is [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate.

What is the SMILES notation for [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate?

The canonical SMILES for [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCNC(=O)Nc3ccc4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](C)[C@@H]5C[C@@H]3[C@]4(C)O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](C)[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)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate?

The InChIKey is PIILEHXEPZFSKQ-WQAJUNTLSA-N. The full InChI is InChI=1S/C64H98N4O22/c1-16-40-63(14,82)50(73)31(6)30(5)28(3)25-60(11,80)53(89-57-45(69)27(2)23-29(4)85-57)33(8)49(34(9)56(77)87-40)88-41-26-61(12,84-15)54(35(10)86-41)90-59(79)67-22-18-17-21-66-58(78)68-39-20-19-36-42(47(39)71)48(72)43-38(62(36,13)81)24-37-32(7)46(70)44(55(65)76)52(75)64(37,83)51(43)74/h19-20,27-35,37-38,40-41,45,49-50,53-54,57,69,71-73,75,80-83H,16-18,21-26H2,1-15H3,(H2,65,76)(H,67,79)(H2,66,68,78)/t27?,28-,29?,30+,31+,32+,33?,34-,35?,37+,38+,40-,41?,45?,49+,50-,53-,54?,57?,60-,61?,62-,63-,64+/m1/s1.

What are the key properties of [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate?

[6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate has a molecular weight of 1275.49 g/mol, XLogP of 4.54, 14 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]butyl]carbamate is sourced from PubChem (CID 59063910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).