(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide

C55H72IN7O17 — CID 174345271

IUPAC(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
SMILESCCCCC(I)(CC)C1CC(=O)N(CCC(=O)NCC(=O)NCC(=O)NC2CCN(CCNC(=O)[C@@H]3Cc4c(O)c5c(c(O)c4[C@@H](OC4C[C@H](N6CCO[C@H](OC)C6)[C@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)C2=O)C1=O
InChIInChI=1S/C55H72IN7O17/c1-6-8-14-55(56,7-2)32-23-40(67)63(53(32)74)17-13-37(64)58-25-38(65)59-26-39(66)60-33-12-16-61(54(33)75)18-15-57-52(73)29-21-31-44(51(72)46-45(49(31)70)48(69)30-10-9-11-35(76-4)43(30)50(46)71)36(22-29)80-41-24-34(47(68)28(3)79-41)62-19-20-78-42(27-62)77-5/h9-11,28-29,32-34,36,41-42,47,68,70,72H,6-8,12-27H2,1-5H3,(H,57,73)(H,58,64)(H,59,65)(H,60,66)/t28-,29+,32?,33?,34-,36-,41?,42-,47+,55?/m0/s1
InChIKeyMBFYIMZMVDSQPC-UYGSDHOKSA-N
MW1230.12 g/mol
LogP1.28
Rot. Bonds22

About (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide

(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide (PubChem CID 174345271) has the molecular formula C55H72IN7O17 and a molecular weight of 1230.12 g/mol. Its IUPAC name is (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
PubChem CID174345271
Molecular FormulaC55H72IN7O17
Molecular Weight1230.12 g/mol
Exact Mass1229.40
IUPAC Name(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
SMILESCCCCC(I)(CC)C1CC(=O)N(CCC(=O)NCC(=O)NCC(=O)NC2CCN(CCNC(=O)[C@@H]3Cc4c(O)c5c(c(O)c4[C@@H](OC4C[C@H](N6CCO[C@H](OC)C6)[C@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)C2=O)C1=O
InChIInChI=1S/C55H72IN7O17/c1-6-8-14-55(56,7-2)32-23-40(67)63(53(32)74)17-13-37(64)58-25-38(65)59-26-39(66)60-33-12-16-61(54(33)75)18-15-57-52(73)29-21-31-44(51(72)46-45(49(31)70)48(69)30-10-9-11-35(76-4)43(30)50(46)71)36(22-29)80-41-24-34(47(68)28(3)79-41)62-19-20-78-42(27-62)77-5/h9-11,28-29,32-34,36,41-42,47,68,70,72H,6-8,12-27H2,1-5H3,(H,57,73)(H,58,64)(H,59,65)(H,60,66)/t28-,29+,32?,33?,34-,36-,41?,42-,47+,55?/m0/s1
InChIKeyMBFYIMZMVDSQPC-UYGSDHOKSA-N
XLogP1.28
TPSA318.31 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.12
LogP ≤ 51.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166149921
(2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide
CID 121388741
(2S,4S)-N-[2-[[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 167048320
N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine
CID 171818238
(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835384
N-[(1-aminocyclopropyl)methyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
CID 171538601
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
CID 172625505
[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate
CID 167159774
5-cyano-6-(2-iodohexan-2-yl)-N-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[3-[3-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propylamino]propylamino]ethyl]amino]ethyl]amino]propyl]pyridine-2-carboxamide
CID 174345095
(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 70292630
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 145125378
2-amino-N-[2-[[2-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 10795266

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide (CID 174345271) is (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide is CCCCC(I)(CC)C1CC(=O)N(CCC(=O)NCC(=O)NCC(=O)NC2CCN(CCNC(=O)[C@@H]3Cc4c(O)c5c(c(O)c4[C@@H](OC4C[C@H](N6CCO[C@H](OC)C6)[C@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)C2=O)C1=O.
What is the InChIKey of (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The InChIKey is MBFYIMZMVDSQPC-UYGSDHOKSA-N. The full InChI is InChI=1S/C55H72IN7O17/c1-6-8-14-55(56,7-2)32-23-40(67)63(53(32)74)17-13-37(64)58-25-38(65)59-26-39(66)60-33-12-16-61(54(33)75)18-15-57-52(73)29-21-31-44(51(72)46-45(49(31)70)48(69)30-10-9-11-35(76-4)43(30)50(46)71)36(22-29)80-41-24-34(47(68)28(3)79-41)62-19-20-78-42(27-62)77-5/h9-11,28-29,32-34,36,41-42,47,68,70,72H,6-8,12-27H2,1-5H3,(H,57,73)(H,58,64)(H,59,65)(H,60,66)/t28-,29+,32?,33?,34-,36-,41?,42-,47+,55?/m0/s1.
What are the key properties of (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide has a molecular weight of 1230.12 g/mol, XLogP of 1.28, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 174345271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).