(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C32H39N3O8 — CID 157237550

IUPAC(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(c(O)c3cc(CCCCCO)ccc13)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
InChIInChI=1S/C32H39N3O8/c1-34(2)24-17-10-9-15(8-6-5-7-11-36)12-18(17)26(37)22-19(24)13-16-14-20-25(35(3)4)28(39)23(31(33)42)30(41)32(20,43)29(40)21(16)27(22)38/h9-10,12,16,20,25,36-38,41,43H,5-8,11,13-14H2,1-4H3,(H2,33,42)/t16-,20-,25-,32-/m0/s1
InChIKeyZXZBCBRGPVORLN-XCZMHNGLSA-N
MW593.68 g/mol
LogP1.89
Rot. Bonds8

About (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 157237550) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID157237550
Molecular FormulaC32H39N3O8
Molecular Weight593.68 g/mol
Exact Mass593.27
IUPAC Name(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(c(O)c3cc(CCCCCO)ccc13)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
InChIInChI=1S/C32H39N3O8/c1-34(2)24-17-10-9-15(8-6-5-7-11-36)12-18(17)26(37)22-19(24)13-16-14-20-25(35(3)4)28(39)23(31(33)42)30(41)32(20,43)29(40)21(16)27(22)38/h9-10,12,16,20,25,36-38,41,43H,5-8,11,13-14H2,1-4H3,(H2,33,42)/t16-,20-,25-,32-/m0/s1
InChIKeyZXZBCBRGPVORLN-XCZMHNGLSA-N
XLogP1.89
TPSA184.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 158052924
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733775
(4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 70832030
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 157361070
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54742650
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-hydroxybutanoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147454483
(4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734163
(4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54738613
9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67602756
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
CID 59144436

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 157237550) is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)c1c2c(c(O)c3cc(CCCCCO)ccc13)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.
What is the InChIKey of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is ZXZBCBRGPVORLN-XCZMHNGLSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-34(2)24-17-10-9-15(8-6-5-7-11-36)12-18(17)26(37)22-19(24)13-16-14-20-25(35(3)4)28(39)23(31(33)42)30(41)32(20,43)29(40)21(16)27(22)38/h9-10,12,16,20,25,36-38,41,43H,5-8,11,13-14H2,1-4H3,(H2,33,42)/t16-,20-,25-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 1.89, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(5-hydroxypentyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 157237550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).