(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

C30H43NO7 — CID 91444503

IUPAC(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
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(CCC(C)(C)C)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C30H43NO7/c1-14(2)20-23(34)19(26(31)37)24(35)30(38)25(36)21-22(33)18-16(12-28(21,6)13-29(20,30)7)15(8-9-17(18)32)10-11-27(3,4)5/h8-9,14,19-21,23,25,32,34,36,38H,10-13H2,1-7H3,(H2,31,37)/t19-,20+,21-,23?,25?,28-,29-,30+/m1/s1
InChIKeyDSFIHTOQGBFFPO-VTOGNPRZSA-N
MW529.67 g/mol
LogP2.55
Rot. Bonds4

About (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

(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 (PubChem CID 91444503) has the molecular formula C30H43NO7 and a molecular weight of 529.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91444503
Molecular FormulaC30H43NO7
Molecular Weight529.67 g/mol
Exact Mass529.30
IUPAC Name(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
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(CCC(C)(C)C)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C30H43NO7/c1-14(2)20-23(34)19(26(31)37)24(35)30(38)25(36)21-22(33)18-16(12-28(21,6)13-29(20,30)7)15(8-9-17(18)32)10-11-27(3,4)5/h8-9,14,19-21,23,25,32,34,36,38H,10-13H2,1-7H3,(H2,31,37)/t19-,20+,21-,23?,25?,28-,29-,30+/m1/s1
InChIKeyDSFIHTOQGBFFPO-VTOGNPRZSA-N
XLogP2.55
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 52.55
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)-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 with MolForge

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Related Compounds

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(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
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(2R,4R,4aR,5aR,11aS,12aR)-7-(2-ethylsulfanylphenyl)-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
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CID 163611949
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(CCC(C)(C)C)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of (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?
The InChIKey is DSFIHTOQGBFFPO-VTOGNPRZSA-N. The full InChI is InChI=1S/C30H43NO7/c1-14(2)20-23(34)19(26(31)37)24(35)30(38)25(36)21-22(33)18-16(12-28(21,6)13-29(20,30)7)15(8-9-17(18)32)10-11-27(3,4)5/h8-9,14,19-21,23,25,32,34,36,38H,10-13H2,1-7H3,(H2,31,37)/t19-,20+,21-,23?,25?,28-,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.67 g/mol, XLogP of 2.55, 4 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)-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 is sourced from PubChem (CID 91444503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).