(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

C26H35NO7 — CID 91085282

IUPAC(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
SMILESCc1cc(C)c2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]1(C)C2
InChIInChI=1S/C26H35NO7/c1-10(2)16-20(30)15(23(27)33)21(31)26(34)22(32)17-19(29)14-13(11(3)7-12(4)18(14)28)8-24(17,5)9-25(16,26)6/h7,10,15-17,20,22,28,30,32,34H,8-9H2,1-6H3,(H2,27,33)/t15-,16+,17-,20?,22?,24-,25-,26+/m1/s1
InChIKeyHGRLGPDGMKQAAG-JFLKYJEESA-N
MW473.57 g/mol
LogP1.19
Rot. Bonds2

About (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

(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 (PubChem CID 91085282) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91085282
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name(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
SMILESCc1cc(C)c2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]1(C)C2
InChIInChI=1S/C26H35NO7/c1-10(2)16-20(30)15(23(27)33)21(31)26(34)22(32)17-19(29)14-13(11(3)7-12(4)18(14)28)8-24(17,5)9-25(16,26)6/h7,10,15-17,20,22,28,30,32,34H,8-9H2,1-6H3,(H2,27,33)/t15-,16+,17-,20?,22?,24-,25-,26+/m1/s1
InChIKeyHGRLGPDGMKQAAG-JFLKYJEESA-N
XLogP1.19
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
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
(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
(2R,4R,4aR,5aR,11aS,12aR)-7-(3,3-dimethylbutyl)-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 91444503
(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
(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)-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)-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
(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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-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 140505729
2-[(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]furan-3-carbonyl chloride
CID 91311915

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]1(C)C2.
What is the InChIKey of (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?
The InChIKey is HGRLGPDGMKQAAG-JFLKYJEESA-N. The full InChI is InChI=1S/C26H35NO7/c1-10(2)16-20(30)15(23(27)33)21(31)26(34)22(32)17-19(29)14-13(11(3)7-12(4)18(14)28)8-24(17,5)9-25(16,26)6/h7,10,15-17,20,22,28,30,32,34H,8-9H2,1-6H3,(H2,27,33)/t15-,16+,17-,20?,22?,24-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.57 g/mol, XLogP of 1.19, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91085282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).