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

C26H26N2O7 — CID 91213078

IUPAC(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc[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/C26H26N2O7/c1-10(2)13-9-15(16-4-3-5-28-16)21(30)19-14(13)7-11-6-12-8-17(29)20(25(27)34)24(33)26(12,35)23(32)18(11)22(19)31/h3-5,9-12,18,20,28,30,35H,6-8H2,1-2H3,(H2,27,34)/t11-,12+,18?,20?,26+/m1/s1
InChIKeyMKZDBLGEQXNSTB-ABKHKTOWSA-N
MW478.50 g/mol
LogP1.45
Rot. Bonds3

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

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91213078) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91213078
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc[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/C26H26N2O7/c1-10(2)13-9-15(16-4-3-5-28-16)21(30)19-14(13)7-11-6-12-8-17(29)20(25(27)34)24(33)26(12,35)23(32)18(11)22(19)31/h3-5,9-12,18,20,28,30,35H,6-8H2,1-2H3,(H2,27,34)/t11-,12+,18?,20?,26+/m1/s1
InChIKeyMKZDBLGEQXNSTB-ABKHKTOWSA-N
XLogP1.45
TPSA167.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4aS,5aR,12aS)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91146778
(4aS,5aR,12aS)-7-[6-fluoro-5-(methoxymethyl)-3-pyridinyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91380743
(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91533314
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91565089
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91575156
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91581493

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91213078) is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)c1cc(-c2ccc[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-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MKZDBLGEQXNSTB-ABKHKTOWSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-10(2)13-9-15(16-4-3-5-28-16)21(30)19-14(13)7-11-6-12-8-17(29)20(25(27)34)24(33)26(12,35)23(32)18(11)22(19)31/h3-5,9-12,18,20,28,30,35H,6-8H2,1-2H3,(H2,27,34)/t11-,12+,18?,20?,26+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 1.45, 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-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91213078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).