(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H26N2O7 — CID 10300048

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC#Cc1cc(C#CC)c2c(c1O)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/C27H26N2O7/c1-5-7-12-9-13(8-6-2)21(30)18-15(12)10-14-11-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(14)22(18)31/h9,14,16-17,19-20,30,36H,10-11H2,1-4H3,(H2,28,35)/t14-,16-,17?,19?,20-,27-/m0/s1
InChIKeyVCPMSPKUADKSAW-MLWFHSTLSA-N
MW490.51 g/mol
LogP-0.39
Rot. Bonds2

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10300048) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10300048
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC#Cc1cc(C#CC)c2c(c1O)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/C27H26N2O7/c1-5-7-12-9-13(8-6-2)21(30)18-15(12)10-14-11-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(14)22(18)31/h9,14,16-17,19-20,30,36H,10-11H2,1-4H3,(H2,28,35)/t14-,16-,17?,19?,20-,27-/m0/s1
InChIKeyVCPMSPKUADKSAW-MLWFHSTLSA-N
XLogP-0.39
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123163463
(4S,4aS,5aR,12aS)-9-cyano-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91415514
methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
CID 91017562
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91400169
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)prop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91048364
(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10169998
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
butyl 3-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
CID 10281769
(4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90979072
(4R,4aR,5aS,12aS)-9-acetyl-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123739990

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10300048) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC#Cc1cc(C#CC)c2c(c1O)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,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VCPMSPKUADKSAW-MLWFHSTLSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-5-7-12-9-13(8-6-2)21(30)18-15(12)10-14-11-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(14)22(18)31/h9,14,16-17,19-20,30,36H,10-11H2,1-4H3,(H2,28,35)/t14-,16-,17?,19?,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 490.51 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10300048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).