[[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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate

C38H51N5O12 — CID 54710908

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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate
SMILESCCCCN(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C38H51N5O12/c1-6-7-13-43(37(52)55-18-54-36(51)19-11-9-8-10-12-19)17-25(44)40-23-16-24(41(2)3)21-14-20-15-22-29(42(4)5)32(47)28(35(39)50)34(49)38(22,53)33(48)26(20)31(46)27(21)30(23)45/h16,19-20,22,29,45-46,49,53H,6-15,17-18H2,1-5H3,(H2,39,50)(H,40,44)/t20-,22-,29-,38-/m0/s1
InChIKeyXNSURCPKDFFDHE-CVZMOTCRSA-N
MW769.85 g/mol
LogP2.29
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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate

[[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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate (PubChem CID 54710908) has the molecular formula C38H51N5O12 and a molecular weight of 769.85 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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate.

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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate
PubChem CID54710908
Molecular FormulaC38H51N5O12
Molecular Weight769.85 g/mol
Exact Mass769.35
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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate
SMILESCCCCN(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C38H51N5O12/c1-6-7-13-43(37(52)55-18-54-36(51)19-11-9-8-10-12-19)17-25(44)40-23-16-24(41(2)3)21-14-20-15-22-29(42(4)5)32(47)28(35(39)50)34(49)38(22,53)33(48)26(20)31(46)27(21)30(23)45/h16,19-20,22,29,45-46,49,53H,6-15,17-18H2,1-5H3,(H2,39,50)(H,40,44)/t20-,22-,29-,38-/m0/s1
InChIKeyXNSURCPKDFFDHE-CVZMOTCRSA-N
XLogP2.29
TPSA249.57 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.85
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704423
[[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 propanoate
CID 54683237
(4S,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54726352
(4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 100968111
(4S,12aR)-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721252
(4S,12aR)-9-[(2-aminoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54676018
(4S)-9-[(2-bromoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69199942
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 70206414
(4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 69201400
(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 67781070
(4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 69200768
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54738166

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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate?
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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate (CID 54710908) 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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate.
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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate?
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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate is CCCCN(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)C(=O)OCOC(=O)C1CCCCC1.
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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate?
The InChIKey is XNSURCPKDFFDHE-CVZMOTCRSA-N. The full InChI is InChI=1S/C38H51N5O12/c1-6-7-13-43(37(52)55-18-54-36(51)19-11-9-8-10-12-19)17-25(44)40-23-16-24(41(2)3)21-14-20-15-22-29(42(4)5)32(47)28(35(39)50)34(49)38(22,53)33(48)26(20)31(46)27(21)30(23)45/h16,19-20,22,29,45-46,49,53H,6-15,17-18H2,1-5H3,(H2,39,50)(H,40,44)/t20-,22-,29-,38-/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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate?
[[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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate has a molecular weight of 769.85 g/mol, XLogP of 2.29, 12 rotatable bonds, 6 hydrogen bond donors, and 14 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]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 54710908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).