methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate

C38H45NO10 — CID 140505463

IUPACmethyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate
SMILESCOC(=O)C(CCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1)CC(C)C
InChIInChI=1S/C38H45NO10/c1-17(2)13-20(37(46)49-6)9-7-19-8-12-27(48-5)23(14-19)22-10-11-26(40)30-24(22)15-21-16-25-28(18(3)4)32(41)31(36(39)45)35(44)38(25,47)34(43)29(21)33(30)42/h8,10-12,14,17-18,20-21,25,28,40,42,44,47H,7,9,13,15-16H2,1-6H3,(H2,39,45)/t20?,21-,25-,28-,38-/m0/s1
InChIKeyGRPRXKIMBAVRHF-PHQLTAKGSA-N
MW675.78 g/mol
LogP4.75
Rot. Bonds10

About methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate

methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate (PubChem CID 140505463) has the molecular formula C38H45NO10 and a molecular weight of 675.78 g/mol. Its IUPAC name is methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate
PubChem CID140505463
Molecular FormulaC38H45NO10
Molecular Weight675.78 g/mol
Exact Mass675.30
IUPAC Namemethyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate
SMILESCOC(=O)C(CCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1)CC(C)C
InChIInChI=1S/C38H45NO10/c1-17(2)13-20(37(46)49-6)9-7-19-8-12-27(48-5)23(14-19)22-10-11-26(40)30-24(22)15-21-16-25-28(18(3)4)32(41)31(36(39)45)35(44)38(25,47)34(43)29(21)33(30)42/h8,10-12,14,17-18,20-21,25,28,40,42,44,47H,7,9,13,15-16H2,1-6H3,(H2,39,45)/t20?,21-,25-,28-,38-/m0/s1
InChIKeyGRPRXKIMBAVRHF-PHQLTAKGSA-N
XLogP4.75
TPSA193.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.78
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate (CID 140505463) is methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate is COC(=O)C(CCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](C(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1)CC(C)C.
What is the InChIKey of methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate?
The InChIKey is GRPRXKIMBAVRHF-PHQLTAKGSA-N. The full InChI is InChI=1S/C38H45NO10/c1-17(2)13-20(37(46)49-6)9-7-19-8-12-27(48-5)23(14-19)22-10-11-26(40)30-24(22)15-21-16-25-28(18(3)4)32(41)31(36(39)45)35(44)38(25,47)34(43)29(21)33(30)42/h8,10-12,14,17-18,20-21,25,28,40,42,44,47H,7,9,13,15-16H2,1-6H3,(H2,39,45)/t20?,21-,25-,28-,38-/m0/s1.
What are the key properties of methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate?
methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate has a molecular weight of 675.78 g/mol, XLogP of 4.75, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[(6aR,10S,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10-propan-2-yl-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]ethyl]-4-methylpentanoate is sourced from PubChem (CID 140505463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).