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

C27H22N2O7 — CID 91333101

IUPAC(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-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(-c5cc6ccccc6[nH]5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H22N2O7/c28-26(35)22-19(31)10-13-7-12-8-15-14(17-9-11-3-1-2-4-16(11)29-17)5-6-18(30)21(15)23(32)20(12)24(33)27(13,36)25(22)34/h1-6,9,12-13,20,22,29-30,36H,7-8,10H2,(H2,28,35)/t12-,13+,20?,22?,27+/m1/s1
InChIKeyFQUVXBWVQWGRCH-FDECQGIPSA-N
MW486.48 g/mol
LogP1.48
Rot. Bonds2

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

(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91333101) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91333101
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-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(-c5cc6ccccc6[nH]5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H22N2O7/c28-26(35)22-19(31)10-13-7-12-8-15-14(17-9-11-3-1-2-4-16(11)29-17)5-6-18(30)21(15)23(32)20(12)24(33)27(13,36)25(22)34/h1-6,9,12-13,20,22,29-30,36H,7-8,10H2,(H2,28,35)/t12-,13+,20?,22?,27+/m1/s1
InChIKeyFQUVXBWVQWGRCH-FDECQGIPSA-N
XLogP1.48
TPSA167.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-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)-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)-7-[4-(anilinomethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436910
(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
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(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-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(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-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91318289
(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91106911
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325180
(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123962072

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91333101) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-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(-c5cc6ccccc6[nH]5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FQUVXBWVQWGRCH-FDECQGIPSA-N. The full InChI is InChI=1S/C27H22N2O7/c28-26(35)22-19(31)10-13-7-12-8-15-14(17-9-11-3-1-2-4-16(11)29-17)5-6-18(30)21(15)23(32)20(12)24(33)27(13,36)25(22)34/h1-6,9,12-13,20,22,29-30,36H,7-8,10H2,(H2,28,35)/t12-,13+,20?,22?,27+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91333101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).