methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

C24H27N3O10 — CID 54691063

IUPACmethyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C24H27N3O10/c1-7-8-5-6-9(26-23(35)37-4)16(28)11(8)17(29)12-10(7)18(30)14-15(27(2)3)19(31)13(22(25)34)21(33)24(14,36)20(12)32/h5-7,10,14-15,18,28-30,33,36H,1-4H3,(H2,25,34)(H,26,35)/t7-,10?,14?,15-,18?,24-/m0/s1
InChIKeyCXJZUOCWVNFCPV-JZDSYLKKSA-N
MW517.49 g/mol
LogP-0.33
Rot. Bonds3

About methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 54691063) has the molecular formula C24H27N3O10 and a molecular weight of 517.49 g/mol. Its IUPAC name is methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
PubChem CID54691063
Molecular FormulaC24H27N3O10
Molecular Weight517.49 g/mol
Exact Mass517.17
IUPAC Namemethyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C24H27N3O10/c1-7-8-5-6-9(26-23(35)37-4)16(28)11(8)17(29)12-10(7)18(30)14-15(27(2)3)19(31)13(22(25)34)21(33)24(14,36)20(12)32/h5-7,10,14-15,18,28-30,33,36H,1-4H3,(H2,25,34)(H,26,35)/t7-,10?,14?,15-,18?,24-/m0/s1
InChIKeyCXJZUOCWVNFCPV-JZDSYLKKSA-N
XLogP-0.33
TPSA219.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
The IUPAC name of methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 54691063) is methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.
What is the SMILES notation for methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
The canonical SMILES for methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is COC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C.
What is the InChIKey of methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
The InChIKey is CXJZUOCWVNFCPV-JZDSYLKKSA-N. The full InChI is InChI=1S/C24H27N3O10/c1-7-8-5-6-9(26-23(35)37-4)16(28)11(8)17(29)12-10(7)18(30)14-15(27(2)3)19(31)13(22(25)34)21(33)24(14,36)20(12)32/h5-7,10,14-15,18,28-30,33,36H,1-4H3,(H2,25,34)(H,26,35)/t7-,10?,14?,15-,18?,24-/m0/s1.
What are the key properties of methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 517.49 g/mol, XLogP of -0.33, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 54691063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).