[6-[[(3R,4S,5S,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-[6-[2-[[(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 — IUPAC name, SMILES, InChIKey & properties

Name: [6-[[(3R,4S,5S,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-[6-[2-[[(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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [6-[[(3R,4S,5S,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-[6-[2-[[(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,5S,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-[6-[2-[[(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 59098374) has the molecular formula C66H102N4O22 and a molecular weight of 1303.55 g/mol. Its IUPAC name is [6-[[(3R,4S,5S,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-[6-[2-[[(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,5S,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-[6-[2-[[(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	59098374
Molecular Formula	C66H102N4O22
Molecular Weight	1303.55 g/mol
Exact Mass	1302.70
IUPAC Name	[6-[[(3R,4S,5S,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-[6-[2-[[(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)NCCNC3C(=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@H](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/C66H102N4O22/c1-15-42-65(13,84)53(76)34(6)33(5)31(3)28-62(10,82)56(91-60-49(73)30(2)26-32(4)87-60)35(7)52(36(8)59(80)89-42)90-44-29-63(11,86-14)57(37(9)88-44)92-61(81)70-23-18-16-17-22-43(72)68-24-25-69-48-40-27-39-46(50(74)45-38(64(39,12)83)20-19-21-41(45)71)54(77)66(40,85)55(78)47(51(48)75)58(67)79/h19-21,30-37,39-40,42,44,48-49,52-53,56-57,60,69,71,73-74,76,78,82-85H,15-18,22-29H2,1-14H3,(H2,67,79)(H,68,72)(H,70,81)/t30?,31-,32?,33+,34+,35+,36-,37?,39+,40+,42-,44?,48?,49?,52+,53-,56-,57?,60?,62-,63?,64-,65-,66+/m1/s1
InChIKey	NQRSWKJEQBMFCR-LHHIOIOOSA-N
XLogP	3.64
TPSA	411.21 Å²
H-Bond Donors	13
H-Bond Acceptors	23
Rotatable Bonds	18
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze [6-[[(3R,4S,5S,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-[6-[2-[[(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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[[(3R,4S,5S,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-[6-[2-[[(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,5S,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-[6-[2-[[(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 59098374) is [6-[[(3R,4S,5S,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-[6-[2-[[(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,5S,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-[6-[2-[[(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,5S,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-[6-[2-[[(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)NCCNC3C(=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@H](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,5S,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-[6-[2-[[(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 NQRSWKJEQBMFCR-LHHIOIOOSA-N. The full InChI is InChI=1S/C66H102N4O22/c1-15-42-65(13,84)53(76)34(6)33(5)31(3)28-62(10,82)56(91-60-49(73)30(2)26-32(4)87-60)35(7)52(36(8)59(80)89-42)90-44-29-63(11,86-14)57(37(9)88-44)92-61(81)70-23-18-16-17-22-43(72)68-24-25-69-48-40-27-39-46(50(74)45-38(64(39,12)83)20-19-21-41(45)71)54(77)66(40,85)55(78)47(51(48)75)58(67)79/h19-21,30-37,39-40,42,44,48-49,52-53,56-57,60,69,71,73-74,76,78,82-85H,15-18,22-29H2,1-14H3,(H2,67,79)(H,68,72)(H,70,81)/t30?,31-,32?,33+,34+,35+,36-,37?,39+,40+,42-,44?,48?,49?,52+,53-,56-,57?,60?,62-,63?,64-,65-,66+/m1/s1.

What are the key properties of [6-[[(3R,4S,5S,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-[6-[2-[[(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?

Where does this data come from?

All data for [6-[[(3R,4S,5S,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-[6-[2-[[(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 59098374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).