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

C27H34N2O8S — CID 54713397

IUPAC(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)CCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C27H34N2O8S/c1-11(2)8-9-38-10-13-12-6-5-7-14(30)15(12)21(31)17-16(13)22(32)19-20(29(3)4)23(33)18(26(28)36)25(35)27(19,37)24(17)34/h5-7,11,13,16,19-20,22,30-32,35,37H,8-10H2,1-4H3,(H2,28,36)/t13-,16?,19?,20-,22?,27-/m0/s1
InChIKeyZMZCUQAXKSMIIS-RFTGEMHMSA-N
MW546.64 g/mol
LogP1.26
Rot. Bonds7

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

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54713397) has the molecular formula C27H34N2O8S and a molecular weight of 546.64 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54713397
Molecular FormulaC27H34N2O8S
Molecular Weight546.64 g/mol
Exact Mass546.20
IUPAC Name(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)CCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C27H34N2O8S/c1-11(2)8-9-38-10-13-12-6-5-7-14(30)15(12)21(31)17-16(13)22(32)19-20(29(3)4)23(33)18(26(28)36)25(35)27(19,37)24(17)34/h5-7,11,13,16,19-20,22,30-32,35,37H,8-10H2,1-4H3,(H2,28,36)/t13-,16?,19?,20-,22?,27-/m0/s1
InChIKeyZMZCUQAXKSMIIS-RFTGEMHMSA-N
XLogP1.26
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 51.26
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'}

Analyze (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

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2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-
CID 54704426
4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid
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Doxycycline Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54713397) is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)CCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZMZCUQAXKSMIIS-RFTGEMHMSA-N. The full InChI is InChI=1S/C27H34N2O8S/c1-11(2)8-9-38-10-13-12-6-5-7-14(30)15(12)21(31)17-16(13)22(32)19-20(29(3)4)23(33)18(26(28)36)25(35)27(19,37)24(17)34/h5-7,11,13,16,19-20,22,30-32,35,37H,8-10H2,1-4H3,(H2,28,36)/t13-,16?,19?,20-,22?,27-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 1.26, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54713397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).