(4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C52H46N4O14 — CID 146658544

IUPAC(4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1=CC=CC([C@@H]2c3ccc(NC(=O)C4=C(O)[C@@]5(O)C(=O)C6=C(O)c7c(O)cccc7[C@@H](c7ccccc7)[C@H]6C[C@H]5[C@H](N)C4=O)c(O)c3C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N)[C@@H]4C[C@@H]32)C=C1
InChIInChI=1S/C52H46N4O14/c1-19-7-5-10-21(14-13-19)31-23-15-16-28(40(58)33(23)42(60)35-25(31)18-26-38(53)43(61)36(49(55)67)47(65)51(26,69)46(35)64)56-50(68)37-44(62)39(54)27-17-24-30(20-8-3-2-4-9-20)22-11-6-12-29(57)32(22)41(59)34(24)45(63)52(27,70)48(37)66/h2-16,21,24-27,30-31,38-39,57-60,65-66,69-70H,17-18,53-54H2,1H3,(H2,55,67)(H,56,68)/t21?,24-,25-,26+,27+,30-,31-,38+,39+,51+,52+/m1/s1
InChIKeyFLMPDSZRRIOZFL-UBDJRIJMSA-N
MW950.95 g/mol
LogP3.01
Rot. Bonds5

About (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 146658544) has the molecular formula C52H46N4O14 and a molecular weight of 950.95 g/mol. Its IUPAC name is (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID146658544
Molecular FormulaC52H46N4O14
Molecular Weight950.95 g/mol
Exact Mass950.30
IUPAC Name(4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1=CC=CC([C@@H]2c3ccc(NC(=O)C4=C(O)[C@@]5(O)C(=O)C6=C(O)c7c(O)cccc7[C@@H](c7ccccc7)[C@H]6C[C@H]5[C@H](N)C4=O)c(O)c3C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N)[C@@H]4C[C@@H]32)C=C1
InChIInChI=1S/C52H46N4O14/c1-19-7-5-10-21(14-13-19)31-23-15-16-28(40(58)33(23)42(60)35-25(31)18-26-38(53)43(61)36(49(55)67)47(65)51(26,69)46(35)64)56-50(68)37-44(62)39(54)27-17-24-30(20-8-3-2-4-9-20)22-11-6-12-29(57)32(22)41(59)34(24)45(63)52(27,70)48(37)66/h2-16,21,24-27,30-31,38-39,57-60,65-66,69-70H,17-18,53-54H2,1H3,(H2,55,67)(H,56,68)/t21?,24-,25-,26+,27+,30-,31-,38+,39+,51+,52+/m1/s1
InChIKeyFLMPDSZRRIOZFL-UBDJRIJMSA-N
XLogP3.01
TPSA354.35 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.95
LogP ≤ 53.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 102029547
(4S,4aS,5aR,6S,12aR)-6-(3,5-difluorophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740241
(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59293030
(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59331793
(6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 146657184
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742644
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680508
(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)
CID 173480809
(4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89327838
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648422
[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
CID 67475935

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 146658544) is (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1=CC=CC([C@@H]2c3ccc(NC(=O)C4=C(O)[C@@]5(O)C(=O)C6=C(O)c7c(O)cccc7[C@@H](c7ccccc7)[C@H]6C[C@H]5[C@H](N)C4=O)c(O)c3C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N)[C@@H]4C[C@@H]32)C=C1.
What is the InChIKey of (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FLMPDSZRRIOZFL-UBDJRIJMSA-N. The full InChI is InChI=1S/C52H46N4O14/c1-19-7-5-10-21(14-13-19)31-23-15-16-28(40(58)33(23)42(60)35-25(31)18-26-38(53)43(61)36(49(55)67)47(65)51(26,69)46(35)64)56-50(68)37-44(62)39(54)27-17-24-30(20-8-3-2-4-9-20)22-11-6-12-29(57)32(22)41(59)34(24)45(63)52(27,70)48(37)66/h2-16,21,24-27,30-31,38-39,57-60,65-66,69-70H,17-18,53-54H2,1H3,(H2,55,67)(H,56,68)/t21?,24-,25-,26+,27+,30-,31-,38+,39+,51+,52+/m1/s1.
What are the key properties of (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 950.95 g/mol, XLogP of 3.01, 5 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6S,12aR)-9-[[(4S,4aS,5aR,6R,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]-4-amino-1,10,11,12a-tetrahydroxy-6-(4-methylcyclohepta-2,4,6-trien-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 146658544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).