(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H30N4O10 — CID 91306146

IUPAC(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(=O)NC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C
InChIInChI=1S/C26H30N4O10/c1-5-11(31)29-25(39)28-10-7-6-9-8(2)12-14(19(33)13(9)18(10)32)22(36)26(40)16(20(12)34)17(30(3)4)21(35)15(23(26)37)24(27)38/h6-8,12,14-17,20,32,34,40H,5H2,1-4H3,(H2,27,38)(H2,28,29,31,39)/t8-,12+,14?,15?,16+,17-,20-,26-/m0/s1
InChIKeyMODAEIYOSCRXHY-HOWJZYRCSA-N
MW558.54 g/mol
LogP-1.54
Rot. Bonds4

About (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91306146) has the molecular formula C26H30N4O10 and a molecular weight of 558.54 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91306146
Molecular FormulaC26H30N4O10
Molecular Weight558.54 g/mol
Exact Mass558.20
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(=O)NC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C
InChIInChI=1S/C26H30N4O10/c1-5-11(31)29-25(39)28-10-7-6-9-8(2)12-14(19(33)13(9)18(10)32)22(36)26(40)16(20(12)34)17(30(3)4)21(35)15(23(26)37)24(27)38/h6-8,12,14-17,20,32,34,40H,5H2,1-4H3,(H2,27,38)(H2,28,29,31,39)/t8-,12+,14?,15?,16+,17-,20-,26-/m0/s1
InChIKeyMODAEIYOSCRXHY-HOWJZYRCSA-N
XLogP-1.54
TPSA233.50 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aS)-9-(carbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797234
9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123408176
N-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl bromide
CID 90964917
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90769744
[1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 57095868
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[[2-(4-methylphenyl)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91200184
9H-fluoren-9-ylmethyl N-[[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl]carbamate
CID 91123807
prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123703746
2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid
CID 57183365
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91306146) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCC(=O)NC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MODAEIYOSCRXHY-HOWJZYRCSA-N. The full InChI is InChI=1S/C26H30N4O10/c1-5-11(31)29-25(39)28-10-7-6-9-8(2)12-14(19(33)13(9)18(10)32)22(36)26(40)16(20(12)34)17(30(3)4)21(35)15(23(26)37)24(27)38/h6-8,12,14-17,20,32,34,40H,5H2,1-4H3,(H2,27,38)(H2,28,29,31,39)/t8-,12+,14?,15?,16+,17-,20-,26-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 558.54 g/mol, XLogP of -1.54, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91306146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).