(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C48H46N4O14 — CID 10169998

IUPAC(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CCCC#Cc5ccc(O)c6c5CC5CC7[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]7(O)C(=O)C5C6=O)c4CC3CC12
InChIInChI=1S/C48H46N4O14/c1-51(2)35-25-17-21-15-23-19(11-13-27(53)31(23)37(55)29(21)41(59)47(25,65)43(61)33(39(35)57)45(49)63)9-7-5-6-8-10-20-12-14-28(54)32-24(20)16-22-18-26-36(52(3)4)40(58)34(46(50)64)44(62)48(26,66)42(60)30(22)38(32)56/h11-14,21-22,25-26,29-30,33-36,53-54,65-66H,5-6,15-18H2,1-4H3,(H2,49,63)(H2,50,64)/t21?,22?,25?,26?,29?,30?,33?,34?,35-,36-,47-,48-/m0/s1
InChIKeyPVVZVKCETWFUGM-CWXYKRHCSA-N
MW902.91 g/mol
LogP-1.77
Rot. Bonds5

About (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10169998) has the molecular formula C48H46N4O14 and a molecular weight of 902.91 g/mol. Its IUPAC name is (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10169998
Molecular FormulaC48H46N4O14
Molecular Weight902.91 g/mol
Exact Mass902.30
IUPAC Name(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CCCC#Cc5ccc(O)c6c5CC5CC7[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]7(O)C(=O)C5C6=O)c4CC3CC12
InChIInChI=1S/C48H46N4O14/c1-51(2)35-25-17-21-15-23-19(11-13-27(53)31(23)37(55)29(21)41(59)47(25,65)43(61)33(39(35)57)45(49)63)9-7-5-6-8-10-20-12-14-28(54)32-24(20)16-22-18-26-36(52(3)4)40(58)34(46(50)64)44(62)48(26,66)42(60)30(22)38(32)56/h11-14,21-22,25-26,29-30,33-36,53-54,65-66H,5-6,15-18H2,1-4H3,(H2,49,63)(H2,50,64)/t21?,22?,25?,26?,29?,30?,33?,34?,35-,36-,47-,48-/m0/s1
InChIKeyPVVZVKCETWFUGM-CWXYKRHCSA-N
XLogP-1.77
TPSA310.14 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-7-[8-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]octa-1,7-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91590262
(4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91474253
(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123823842
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90822502
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90882994
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10169998) is (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CCCC#Cc5ccc(O)c6c5CC5CC7[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]7(O)C(=O)C5C6=O)c4CC3CC12.
What is the InChIKey of (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is PVVZVKCETWFUGM-CWXYKRHCSA-N. The full InChI is InChI=1S/C48H46N4O14/c1-51(2)35-25-17-21-15-23-19(11-13-27(53)31(23)37(55)29(21)41(59)47(25,65)43(61)33(39(35)57)45(49)63)9-7-5-6-8-10-20-12-14-28(54)32-24(20)16-22-18-26-36(52(3)4)40(58)34(46(50)64)44(62)48(26,66)42(60)30(22)38(32)56/h11-14,21-22,25-26,29-30,33-36,53-54,65-66H,5-6,15-18H2,1-4H3,(H2,49,63)(H2,50,64)/t21?,22?,25?,26?,29?,30?,33?,34?,35-,36-,47-,48-/m0/s1.
What are the key properties of (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 902.91 g/mol, XLogP of -1.77, 5 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10169998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).