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

C23H23NO7 — CID 91527652

IUPAC(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(CC5CC5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C23H23NO7/c24-22(30)18-15(26)8-12-6-11-7-13-10(5-9-1-2-9)3-4-14(25)17(13)19(27)16(11)20(28)23(12,31)21(18)29/h3-4,9,11-12,16,18,25,31H,1-2,5-8H2,(H2,24,30)/t11-,12+,16?,18?,23+/m1/s1
InChIKeyCEQUGGQSCAZHNM-WLJZVGLZSA-N
MW425.44 g/mol
LogP0.28
Rot. Bonds3

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

(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91527652) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91527652
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(CC5CC5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C23H23NO7/c24-22(30)18-15(26)8-12-6-11-7-13-10(5-9-1-2-9)3-4-14(25)17(13)19(27)16(11)20(28)23(12,31)21(18)29/h3-4,9,11-12,16,18,25,31H,1-2,5-8H2,(H2,24,30)/t11-,12+,16?,18?,23+/m1/s1
InChIKeyCEQUGGQSCAZHNM-WLJZVGLZSA-N
XLogP0.28
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-4-ylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91165271
(4aS,5aR,12aS)-7-(3-ethylpentyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345312
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-piperidin-1-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91309932
(4aS,5aR,12aS)-7-[5-(hydroperoxymethyl)furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90716696
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91588591
(4S,4aS,5aR,12aS)-7-[(4-benzylcyclohexyl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91004741
(4aS,5aR,12aS)-9-(aminomethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90714035
(4aS,5aR,12aS)-7-[4-(anilinomethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436910

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91527652) is (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(CC5CC5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is CEQUGGQSCAZHNM-WLJZVGLZSA-N. The full InChI is InChI=1S/C23H23NO7/c24-22(30)18-15(26)8-12-6-11-7-13-10(5-9-1-2-9)3-4-14(25)17(13)19(27)16(11)20(28)23(12,31)21(18)29/h3-4,9,11-12,16,18,25,31H,1-2,5-8H2,(H2,24,30)/t11-,12+,16?,18?,23+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91527652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).