(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H43N3O9 — CID 54697398

IUPAC(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCCCCCCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C32H43N3O9/c1-5-6-7-8-9-10-11-12-18(36)34-17-14-13-16-15(2)19-21(26(38)20(16)25(17)37)29(41)32(44)23(27(19)39)24(35(3)4)28(40)22(30(32)42)31(33)43/h13-15,19,23-24,27,37-39,42,44H,5-12H2,1-4H3,(H2,33,43)(H,34,36)/t15-,19?,23?,24-,27?,32-/m0/s1
InChIKeyDUUXCSPGACVPFR-YWYNDDLISA-N
MW613.71 g/mol
LogP2.58
Rot. Bonds11

About (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54697398) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54697398
Molecular FormulaC32H43N3O9
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC Name(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCCCCCCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C32H43N3O9/c1-5-6-7-8-9-10-11-12-18(36)34-17-14-13-16-15(2)19-21(26(38)20(16)25(17)37)29(41)32(44)23(27(19)39)24(35(3)4)28(40)22(30(32)42)31(33)43/h13-15,19,23-24,27,37-39,42,44H,5-12H2,1-4H3,(H2,33,43)(H,34,36)/t15-,19?,23?,24-,27?,32-/m0/s1
InChIKeyDUUXCSPGACVPFR-YWYNDDLISA-N
XLogP2.58
TPSA210.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 52.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54697398) is (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCCCCCCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C.
What is the InChIKey of (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DUUXCSPGACVPFR-YWYNDDLISA-N. The full InChI is InChI=1S/C32H43N3O9/c1-5-6-7-8-9-10-11-12-18(36)34-17-14-13-16-15(2)19-21(26(38)20(16)25(17)37)29(41)32(44)23(27(19)39)24(35(3)4)28(40)22(30(32)42)31(33)43/h13-15,19,23-24,27,37-39,42,44H,5-12H2,1-4H3,(H2,33,43)(H,34,36)/t15-,19?,23?,24-,27?,32-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 613.71 g/mol, XLogP of 2.58, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54697398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).