(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C33H41N3O10 — CID 90774395

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)[C@H](O)[C@@]2(C)[C@@H]3C)cc1
InChIInChI=1S/C33H41N3O10/c1-13(2)21-25(39)20(28(34)42)26(40)33(45)27(41)22-24(38)19-17(14(3)31(22,4)29(43)32(21,33)5)11-12-18(23(19)37)36-30(44)35-15-7-9-16(46-6)10-8-15/h7-14,20-22,25,27,29,37,39,41,43,45H,1-6H3,(H2,34,42)(H2,35,36,44)/t14-,20-,21+,22-,25?,27?,29-,31+,32+,33+/m1/s1
InChIKeyZEQHPUKDDLMNHV-BCKPAKRZSA-N
MW639.70 g/mol
LogP1.76
Rot. Bonds5

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90774395) has the molecular formula C33H41N3O10 and a molecular weight of 639.70 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90774395
Molecular FormulaC33H41N3O10
Molecular Weight639.70 g/mol
Exact Mass639.28
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)[C@H](O)[C@@]2(C)[C@@H]3C)cc1
InChIInChI=1S/C33H41N3O10/c1-13(2)21-25(39)20(28(34)42)26(40)33(45)27(41)22-24(38)19-17(14(3)31(22,4)29(43)32(21,33)5)11-12-18(23(19)37)36-30(44)35-15-7-9-16(46-6)10-8-15/h7-14,20-22,25,27,29,37,39,41,43,45H,1-6H3,(H2,34,42)(H2,35,36,44)/t14-,20-,21+,22-,25?,27?,29-,31+,32+,33+/m1/s1
InChIKeyZEQHPUKDDLMNHV-BCKPAKRZSA-N
XLogP1.76
TPSA228.74 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 51.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91574169
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-isocyanato-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91230728
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90867456
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90697072
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91545408
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91405608
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(1,1,2,2,2-pentafluoroethylamino)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91051036
(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91189348
(2R,4R,4aR,5aR,11aS,12aR)-7-[4-(tert-butylcarbamoylamino)phenyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91299969
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91332662
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(2-hydroxy-3-phenylphenyl)-3-(4-methoxyphenyl)urea
CID 21184692

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90774395) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(NC(=O)Nc2ccc3c(c2O)C(=O)[C@@H]2C(O)[C@@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]4(C)[C@H](O)[C@@]2(C)[C@@H]3C)cc1.
What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is ZEQHPUKDDLMNHV-BCKPAKRZSA-N. The full InChI is InChI=1S/C33H41N3O10/c1-13(2)21-25(39)20(28(34)42)26(40)33(45)27(41)22-24(38)19-17(14(3)31(22,4)29(43)32(21,33)5)11-12-18(23(19)37)36-30(44)35-15-7-9-16(46-6)10-8-15/h7-14,20-22,25,27,29,37,39,41,43,45H,1-6H3,(H2,34,42)(H2,35,36,44)/t14-,20-,21+,22-,25?,27?,29-,31+,32+,33+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 639.70 g/mol, XLogP of 1.76, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90774395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).