(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H31NO8 — CID 90854778

IUPAC(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
InChIInChI=1S/C34H31NO8/c1-14(2)25-23-13-16-12-22-21(20-9-8-17(15(3)36)18-6-4-5-7-19(18)20)10-11-24(37)27(22)30(39)26(16)31(40)34(23,43)32(41)28(29(25)38)33(35)42/h4-11,14,16,23,25-26,28,37,43H,12-13H2,1-3H3,(H2,35,42)/t16-,23-,25-,26?,28?,34-/m0/s1
InChIKeyFRBITTTYCLFPED-GQSMRVGISA-N
MW581.62 g/mol
LogP3.23
Rot. Bonds4

About (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90854778) has the molecular formula C34H31NO8 and a molecular weight of 581.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90854778
Molecular FormulaC34H31NO8
Molecular Weight581.62 g/mol
Exact Mass581.20
IUPAC Name(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
InChIInChI=1S/C34H31NO8/c1-14(2)25-23-13-16-12-22-21(20-9-8-17(15(3)36)18-6-4-5-7-19(18)20)10-11-24(37)27(22)30(39)26(16)31(40)34(23,43)32(41)28(29(25)38)33(35)42/h4-11,14,16,23,25-26,28,37,43H,12-13H2,1-3H3,(H2,35,42)/t16-,23-,25-,26?,28?,34-/m0/s1
InChIKeyFRBITTTYCLFPED-GQSMRVGISA-N
XLogP3.23
TPSA168.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

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CID 90820362
ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate
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CID 90854886
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CID 91505574
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CID 91004741
(4S,4aS,5aR,12aS)-7-(1,3-benzodioxol-5-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91387170
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91105859
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CID 91157686
[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
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CID 91003348
(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91187309

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90854778) is (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)c1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FRBITTTYCLFPED-GQSMRVGISA-N. The full InChI is InChI=1S/C34H31NO8/c1-14(2)25-23-13-16-12-22-21(20-9-8-17(15(3)36)18-6-4-5-7-19(18)20)10-11-24(37)27(22)30(39)26(16)31(40)34(23,43)32(41)28(29(25)38)33(35)42/h4-11,14,16,23,25-26,28,37,43H,12-13H2,1-3H3,(H2,35,42)/t16-,23-,25-,26?,28?,34-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90854778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).