(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H25N3O7 — CID 58648153

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C25H25N3O7/c26-24(34)20-17(30)8-13-6-12-7-15-11(9-27-10-14-2-1-5-28-14)3-4-16(29)19(15)21(31)18(12)22(32)25(13,35)23(20)33/h1-5,12-13,27-29,31,33,35H,6-10H2,(H2,26,34)/t12-,13+,25+/m1/s1
InChIKeyMKXVHGMXWNRPKK-OCDDVZBJSA-N
MW479.49 g/mol
LogP1.04
Rot. Bonds5

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648153) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648153
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C25H25N3O7/c26-24(34)20-17(30)8-13-6-12-7-15-11(9-27-10-14-2-1-5-28-14)3-4-16(29)19(15)21(31)18(12)22(32)25(13,35)23(20)33/h1-5,12-13,27-29,31,33,35H,6-10H2,(H2,26,34)/t12-,13+,25+/m1/s1
InChIKeyMKXVHGMXWNRPKK-OCDDVZBJSA-N
XLogP1.04
TPSA185.97 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648153) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MKXVHGMXWNRPKK-OCDDVZBJSA-N. The full InChI is InChI=1S/C25H25N3O7/c26-24(34)20-17(30)8-13-6-12-7-15-11(9-27-10-14-2-1-5-28-14)3-4-16(29)19(15)21(31)18(12)22(32)25(13,35)23(20)33/h1-5,12-13,27-29,31,33,35H,6-10H2,(H2,26,34)/t12-,13+,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 1.04, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).