(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

C31H43N5O8 — CID 54726358

IUPAC(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
SMILESCCCCCCNCC(=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)C3CC1C2
InChIInChI=1S/C31H43N5O8/c1-6-7-8-9-10-33-14-20(37)34-18-13-19(35(2)3)16-11-15-12-17-24(36(4)5)27(40)23(30(32)43)29(42)31(17,44)28(41)21(15)26(39)22(16)25(18)38/h13,15,17,24,33,38-39,42,44H,6-12,14H2,1-5H3,(H2,32,43)(H,34,37)/t15?,17?,24-,31-/m0/s1
InChIKeyZNVPZNZJTCASRQ-JLDRQUDXSA-N
MW613.71 g/mol
LogP1.14
Rot. Bonds11

About (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

(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 (PubChem CID 54726358) has the molecular formula C31H43N5O8 and a molecular weight of 613.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54726358
Molecular FormulaC31H43N5O8
Molecular Weight613.71 g/mol
Exact Mass613.31
IUPAC Name(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
SMILESCCCCCCNCC(=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)C3CC1C2
InChIInChI=1S/C31H43N5O8/c1-6-7-8-9-10-33-14-20(37)34-18-13-19(35(2)3)16-11-15-12-17-24(36(4)5)27(40)23(30(32)43)29(42)31(17,44)28(41)21(15)26(39)22(16)25(18)38/h13,15,17,24,33,38-39,42,44H,6-12,14H2,1-5H3,(H2,32,43)(H,34,37)/t15?,17?,24-,31-/m0/s1
InChIKeyZNVPZNZJTCASRQ-JLDRQUDXSA-N
XLogP1.14
TPSA205.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 51.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 54726358) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCNCC(=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)C3CC1C2.
What is the InChIKey of (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?
The InChIKey is ZNVPZNZJTCASRQ-JLDRQUDXSA-N. The full InChI is InChI=1S/C31H43N5O8/c1-6-7-8-9-10-33-14-20(37)34-18-13-19(35(2)3)16-11-15-12-17-24(36(4)5)27(40)23(30(32)43)29(42)31(17,44)28(41)21(15)26(39)22(16)25(18)38/h13,15,17,24,33,38-39,42,44H,6-12,14H2,1-5H3,(H2,32,43)(H,34,37)/t15?,17?,24-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.71 g/mol, XLogP of 1.14, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54726358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).