(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H28N2O7 — CID 90810890

IUPAC(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cc(-c2cc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H28N2O7/c1-12(2)16-11-18(20-9-13-5-3-4-6-19(13)32-20)25(34)23-17(16)8-14-7-15-10-21(33)24(29(31)38)28(37)30(15,39)27(36)22(14)26(23)35/h3-6,9,11-12,14-15,22,24,32,34,39H,7-8,10H2,1-2H3,(H2,31,38)/t14-,15+,22?,24?,30+/m1/s1
InChIKeyQHENAPYCZZTXPS-CBZMRYJQSA-N
MW528.56 g/mol
LogP2.60
Rot. Bonds3

About (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90810890) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90810890
Molecular FormulaC30H28N2O7
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Name(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cc(-c2cc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H28N2O7/c1-12(2)16-11-18(20-9-13-5-3-4-6-19(13)32-20)25(34)23-17(16)8-14-7-15-10-21(33)24(29(31)38)28(37)30(15,39)27(36)22(14)26(23)35/h3-6,9,11-12,14-15,22,24,32,34,39H,7-8,10H2,1-2H3,(H2,31,38)/t14-,15+,22?,24?,30+/m1/s1
InChIKeyQHENAPYCZZTXPS-CBZMRYJQSA-N
XLogP2.60
TPSA167.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 52.60
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-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

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9-(4-butylphenyl)-2-hydroxy-6,11-dihydro-5H-benzo[a]carbazole-3-carboxylic acid
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9-(3,5-dimethylphenyl)-2-hydroxy-6,11-dihydro-5H-benzo[a]carbazole-3-carboxylic acid
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CID 16048013
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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90810890) is (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)c1cc(-c2cc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is QHENAPYCZZTXPS-CBZMRYJQSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-12(2)16-11-18(20-9-13-5-3-4-6-19(13)32-20)25(34)23-17(16)8-14-7-15-10-21(33)24(29(31)38)28(37)30(15,39)27(36)22(14)26(23)35/h3-6,9,11-12,14-15,22,24,32,34,39H,7-8,10H2,1-2H3,(H2,31,38)/t14-,15+,22?,24?,30+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 2.60, 3 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-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90810890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).