(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione

C52H52N4O16 — CID 123672737

IUPAC(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cc1cccc2c1C(=O)C1=C(C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O)C1=O)[C@]2(C)OO
InChIInChI=1S/C30H28N2O8.C22H24N2O8/c1-15-9-8-12-17-20(15)24(33)21-18(29(17,2)40-37)13-19-23(32(3)4)25-22(27(35)30(19,36)26(21)34)28(31-39-25)38-14-16-10-6-5-7-11-16;1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h5-12,19,23,36-37H,13-14H2,1-4H3;4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t19-,23-,29+,30-;9-,10-,15-,21+,22-/m00/s1
InChIKeyMFIPCBZKAQSCNT-FMDUKVRTSA-N
MW989.00 g/mol
LogP3.21
Rot. Bonds7

About (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione (PubChem CID 123672737) has the molecular formula C52H52N4O16 and a molecular weight of 989.00 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione.

Molecular Properties

Compound Name(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione
PubChem CID123672737
Molecular FormulaC52H52N4O16
Molecular Weight989.00 g/mol
Exact Mass988.34
IUPAC Name(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cc1cccc2c1C(=O)C1=C(C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O)C1=O)[C@]2(C)OO
InChIInChI=1S/C30H28N2O8.C22H24N2O8/c1-15-9-8-12-17-20(15)24(33)21-18(29(17,2)40-37)13-19-23(32(3)4)25-22(27(35)30(19,36)26(21)34)28(31-39-25)38-14-16-10-6-5-7-11-16;1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h5-12,19,23,36-37H,13-14H2,1-4H3;4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t19-,23-,29+,30-;9-,10-,15-,21+,22-/m00/s1
InChIKeyMFIPCBZKAQSCNT-FMDUKVRTSA-N
XLogP3.21
TPSA321.02 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.00
LogP ≤ 53.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione with MolForge

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Related Compounds

(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane
CID 157396825
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;silicic acid;hydrochloride
CID 175306445
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methyl hydrogen sulfate
CID 88505913
(6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
CID 146156964
(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one
CID 10940247
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide
CID 174803264
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 174791169

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione?
The IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione (CID 123672737) is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione.
What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione?
The canonical SMILES for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cc1cccc2c1C(=O)C1=C(C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O)C1=O)[C@]2(C)OO.
What is the InChIKey of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione?
The InChIKey is MFIPCBZKAQSCNT-FMDUKVRTSA-N. The full InChI is InChI=1S/C30H28N2O8.C22H24N2O8/c1-15-9-8-12-17-20(15)24(33)21-18(29(17,2)40-37)13-19-23(32(3)4)25-22(27(35)30(19,36)26(21)34)28(31-39-25)38-14-16-10-6-5-7-11-16;1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h5-12,19,23,36-37H,13-14H2,1-4H3;4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t19-,23-,29+,30-;9-,10-,15-,21+,22-/m00/s1.
What are the key properties of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione?
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione has a molecular weight of 989.00 g/mol, XLogP of 3.21, 7 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione is sourced from PubChem (CID 123672737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).