(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C34H43N3O9 — CID 90895557

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)c1cc(NC(=O)Nc2ccc(O)cc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C34H43N3O9/c1-14(2)18-11-20(37-31(45)36-16-7-9-17(38)10-8-16)25(39)21-19(18)12-32(5)13-33(6)23(15(3)4)27(41)22(30(35)44)28(42)34(33,46)29(43)24(32)26(21)40/h7-11,14-15,22-24,27,29,38-39,41,43,46H,12-13H2,1-6H3,(H2,35,44)(H2,36,37,45)/t22-,23+,24-,27?,29?,32-,33-,34+/m1/s1
InChIKeyPULYQHSUMHUCAE-KHQWDAEVSA-N
MW637.73 g/mol
LogP3.05
Rot. Bonds5

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90895557) has the molecular formula C34H43N3O9 and a molecular weight of 637.73 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90895557
Molecular FormulaC34H43N3O9
Molecular Weight637.73 g/mol
Exact Mass637.30
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)c1cc(NC(=O)Nc2ccc(O)cc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C34H43N3O9/c1-14(2)18-11-20(37-31(45)36-16-7-9-17(38)10-8-16)25(39)21-19(18)12-32(5)13-33(6)23(15(3)4)27(41)22(30(35)44)28(42)34(33,46)29(43)24(32)26(21)40/h7-11,14-15,22-24,27,29,38-39,41,43,46H,12-13H2,1-6H3,(H2,35,44)(H2,36,37,45)/t22-,23+,24-,27?,29?,32-,33-,34+/m1/s1
InChIKeyPULYQHSUMHUCAE-KHQWDAEVSA-N
XLogP3.05
TPSA219.51 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 53.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(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,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91304867
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a,7,9-tetramethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163611949
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a,7,9-tetramethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91085282
ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
CID 90698518
(4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
CID 91252450
(2R,4R,4aR,5aR,11aS,12aR)-9-amino-7-ethyl-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 90821730
(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
(2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-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 91539983
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91390057
2-methylpropyl N-[[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]methyl]carbamate
CID 91184415

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90895557) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(NC(=O)Nc2ccc(O)cc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is PULYQHSUMHUCAE-KHQWDAEVSA-N. The full InChI is InChI=1S/C34H43N3O9/c1-14(2)18-11-20(37-31(45)36-16-7-9-17(38)10-8-16)25(39)21-19(18)12-32(5)13-33(6)23(15(3)4)27(41)22(30(35)44)28(42)34(33,46)29(43)24(32)26(21)40/h7-11,14-15,22-24,27,29,38-39,41,43,46H,12-13H2,1-6H3,(H2,35,44)(H2,36,37,45)/t22-,23+,24-,27?,29?,32-,33-,34+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 637.73 g/mol, XLogP of 3.05, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90895557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).