(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37N3O10 — CID 126664098

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1c(CN(C)CC2CCOC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(OO)=C1C2=O
InChIInChI=1S/C29H37N3O10/c1-31(2)22-17-8-14-7-16-20(18(33)9-15(25(16)40-4)11-32(3)10-13-5-6-41-12-13)23(34)19(14)27(42-39)29(17,38)26(36)21(24(22)35)28(30)37/h9,13-14,17,22,33,36,38-39H,5-8,10-12H2,1-4H3,(H2,30,37)/t13?,14-,17-,22-,29+/m0/s1
InChIKeyGDYGMKORXYYEIN-UKVNAUAFSA-N
MW587.63 g/mol
LogP0.53
Rot. Bonds8

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126664098) has the molecular formula C29H37N3O10 and a molecular weight of 587.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID126664098
Molecular FormulaC29H37N3O10
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1c(CN(C)CC2CCOC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(OO)=C1C2=O
InChIInChI=1S/C29H37N3O10/c1-31(2)22-17-8-14-7-16-20(18(33)9-15(25(16)40-4)11-32(3)10-13-5-6-41-12-13)23(34)19(14)27(42-39)29(17,38)26(36)21(24(22)35)28(30)37/h9,13-14,17,22,33,36,38-39H,5-8,10-12H2,1-4H3,(H2,30,37)/t13?,14-,17-,22-,29+/m0/s1
InChIKeyGDYGMKORXYYEIN-UKVNAUAFSA-N
XLogP0.53
TPSA192.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126664098) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1c(CN(C)CC2CCOC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(OO)=C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is GDYGMKORXYYEIN-UKVNAUAFSA-N. The full InChI is InChI=1S/C29H37N3O10/c1-31(2)22-17-8-14-7-16-20(18(33)9-15(25(16)40-4)11-32(3)10-13-5-6-41-12-13)23(34)19(14)27(42-39)29(17,38)26(36)21(24(22)35)28(30)37/h9,13-14,17,22,33,36,38-39H,5-8,10-12H2,1-4H3,(H2,30,37)/t13?,14-,17-,22-,29+/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 587.63 g/mol, XLogP of 0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126664098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).