(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C34H40N2O7 — CID 91019205

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)c1cc(C#Cc2cccnc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C34H40N2O7/c1-16(2)20-12-19(10-9-18-8-7-11-36-14-18)26(37)22-21(20)13-32(5)15-33(6)24(17(3)4)28(39)23(31(35)42)29(40)34(33,43)30(41)25(32)27(22)38/h7-8,11-12,14,16-17,23-25,28,30,37,39,41,43H,13,15H2,1-6H3,(H2,35,42)/t23-,24+,25-,28?,30?,32-,33-,34+/m1/s1
InChIKeyJCFYBOFGOGHYKD-XIJDDZMBSA-N
MW588.70 g/mol
LogP2.49
Rot. Bonds3

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91019205) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91019205
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)c1cc(C#Cc2cccnc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C34H40N2O7/c1-16(2)20-12-19(10-9-18-8-7-11-36-14-18)26(37)22-21(20)13-32(5)15-33(6)24(17(3)4)28(39)23(31(35)42)29(40)34(33,43)30(41)25(32)27(22)38/h7-8,11-12,14,16-17,23-25,28,30,37,39,41,43H,13,15H2,1-6H3,(H2,35,42)/t23-,24+,25-,28?,30?,32-,33-,34+/m1/s1
InChIKeyJCFYBOFGOGHYKD-XIJDDZMBSA-N
XLogP2.49
TPSA171.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 52.49
H-Bond Donors ≤ 55
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 (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4,6-difluoro-2-pyridinyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90728163
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
(4aS,5aR,12aS)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91146778
(4aS,5aR,12aS)-7-[6-fluoro-5-(methoxymethyl)-3-pyridinyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91380743
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91581493
(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123344168
(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185004
(4aS,5aR,12aS)-7-(3-fluoro-4-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136656763
(4aS,5aR,12aR)-7-(3-fluoro-4-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 137301266
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-3-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10281094
N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
CID 54690251

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91019205) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(C#Cc2cccnc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is JCFYBOFGOGHYKD-XIJDDZMBSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-16(2)20-12-19(10-9-18-8-7-11-36-14-18)26(37)22-21(20)13-32(5)15-33(6)24(17(3)4)28(39)23(31(35)42)29(40)34(33,43)30(41)25(32)27(22)38/h7-8,11-12,14,16-17,23-25,28,30,37,39,41,43H,13,15H2,1-6H3,(H2,35,42)/t23-,24+,25-,28?,30?,32-,33-,34+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 588.70 g/mol, XLogP of 2.49, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-(2-pyridin-3-ylethynyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91019205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).