[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate

C41H51N5O15 — CID 54710892

IUPAC[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCOC(=O)N(CC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C41H51N5O15/c1-40(2,3)46(39(55)61-17-60-38(54)19-13-24(57-8)34(59-10)25(14-19)58-9)16-26(47)43-22-15-23(44(4)5)20-11-18-12-21-30(45(6)7)33(50)29(37(42)53)36(52)41(21,56)35(51)27(18)32(49)28(20)31(22)48/h13-15,18,21,30,48-49,52,56H,11-12,16-17H2,1-10H3,(H2,42,53)(H,43,47)/t18-,21-,30-,41-/m0/s1
InChIKeyAQSRVJAXTMFIDE-STXCIPLESA-N
MW853.88 g/mol
LogP2.05
Rot. Bonds12

About [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate

[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate (PubChem CID 54710892) has the molecular formula C41H51N5O15 and a molecular weight of 853.88 g/mol. Its IUPAC name is [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate
PubChem CID54710892
Molecular FormulaC41H51N5O15
Molecular Weight853.88 g/mol
Exact Mass853.34
IUPAC Name[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCOC(=O)N(CC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C41H51N5O15/c1-40(2,3)46(39(55)61-17-60-38(54)19-13-24(57-8)34(59-10)25(14-19)58-9)16-26(47)43-22-15-23(44(4)5)20-11-18-12-21-30(45(6)7)33(50)29(37(42)53)36(52)41(21,56)35(51)27(18)32(49)28(20)31(22)48/h13-15,18,21,30,48-49,52,56H,11-12,16-17H2,1-10H3,(H2,42,53)(H,43,47)/t18-,21-,30-,41-/m0/s1
InChIKeyAQSRVJAXTMFIDE-STXCIPLESA-N
XLogP2.05
TPSA277.26 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.88
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate (CID 54710892) is [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCOC(=O)N(CC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate?
The InChIKey is AQSRVJAXTMFIDE-STXCIPLESA-N. The full InChI is InChI=1S/C41H51N5O15/c1-40(2,3)46(39(55)61-17-60-38(54)19-13-24(57-8)34(59-10)25(14-19)58-9)16-26(47)43-22-15-23(44(4)5)20-11-18-12-21-30(45(6)7)33(50)29(37(42)53)36(52)41(21,56)35(51)27(18)32(49)28(20)31(22)48/h13-15,18,21,30,48-49,52,56H,11-12,16-17H2,1-10H3,(H2,42,53)(H,43,47)/t18-,21-,30-,41-/m0/s1.
What are the key properties of [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate?
[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate has a molecular weight of 853.88 g/mol, XLogP of 2.05, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 54710892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).