(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C35H34N2O9 — CID 134184942

IUPAC(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(OCc2ccccc2)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc6c(c5)OCO6)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H34N2O9/c1-37(2)29-22-13-19-12-21-20(18-8-11-24-25(14-18)46-16-45-24)9-10-23(38)27(21)30(39)26(19)32(40)35(22,43)33(41)28(34(36)42)31(29)44-15-17-6-4-3-5-7-17/h3-11,14,19,22,28-29,31,38-39,43H,12-13,15-16H2,1-2H3,(H2,36,42)/t19-,22-,28?,29-,31?,35-/m0/s1
InChIKeyOTRJUIGWNHAZPQ-WBSAOYNASA-N
MW626.66 g/mol
LogP2.75
Rot. Bonds6

About (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184942) has the molecular formula C35H34N2O9 and a molecular weight of 626.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184942
Molecular FormulaC35H34N2O9
Molecular Weight626.66 g/mol
Exact Mass626.23
IUPAC Name(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(OCc2ccccc2)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc6c(c5)OCO6)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H34N2O9/c1-37(2)29-22-13-19-12-21-20(18-8-11-24-25(14-18)46-16-45-24)9-10-23(38)27(21)30(39)26(19)32(40)35(22,43)33(41)28(34(36)42)31(29)44-15-17-6-4-3-5-7-17/h3-11,14,19,22,28-29,31,38-39,43H,12-13,15-16H2,1-2H3,(H2,36,42)/t19-,22-,28?,29-,31?,35-/m0/s1
InChIKeyOTRJUIGWNHAZPQ-WBSAOYNASA-N
XLogP2.75
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.66
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 23525309
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426
(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547908
(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170212
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 10280176
(4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59046872
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807
(4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475894
(4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184678
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54686663
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-(piperidin-1-ylmethyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185051

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184942) is (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)[C@@H]1C(OCc2ccccc2)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc6c(c5)OCO6)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is OTRJUIGWNHAZPQ-WBSAOYNASA-N. The full InChI is InChI=1S/C35H34N2O9/c1-37(2)29-22-13-19-12-21-20(18-8-11-24-25(14-18)46-16-45-24)9-10-23(38)27(21)30(39)26(19)32(40)35(22,43)33(41)28(34(36)42)31(29)44-15-17-6-4-3-5-7-17/h3-11,14,19,22,28-29,31,38-39,43H,12-13,15-16H2,1-2H3,(H2,36,42)/t19-,22-,28?,29-,31?,35-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 626.66 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).