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

C29H34N2O8 — CID 136658461

IUPAC(2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccccn5)c4[C@@H](O)[C@]3(C)C[C@]12C
InChIInChI=1S/C29H34N2O8/c1-12(2)19-22(34)18(26(30)38)24(36)29(39)25(37)20-21(33)17-15(32)9-8-13(14-7-5-6-10-31-14)16(17)23(35)27(20,3)11-28(19,29)4/h5-10,12,18-20,22-23,25,32,34-35,37,39H,11H2,1-4H3,(H2,30,38)/t18-,19+,20-,22?,23-,25?,27-,28-,29+/m1/s1
InChIKeyZIYGHDAPUGIWFD-WNIZPJIYSA-N
MW538.60 g/mol
LogP1.13
Rot. Bonds3

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

(2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 136658461) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID136658461
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Name(2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccccn5)c4[C@@H](O)[C@]3(C)C[C@]12C
InChIInChI=1S/C29H34N2O8/c1-12(2)19-22(34)18(26(30)38)24(36)29(39)25(37)20-21(33)17-15(32)9-8-13(14-7-5-6-10-31-14)16(17)23(35)27(20,3)11-28(19,29)4/h5-10,12,18-20,22-23,25,32,34-35,37,39H,11H2,1-4H3,(H2,30,38)/t18-,19+,20-,22?,23-,25?,27-,28-,29+/m1/s1
InChIKeyZIYGHDAPUGIWFD-WNIZPJIYSA-N
XLogP1.13
TPSA191.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(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-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91565089
(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
4-(Dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123438970
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(3-fluoro-4-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136656065

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 136658461) is (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccccn5)c4[C@@H](O)[C@]3(C)C[C@]12C.
What is the InChIKey of (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is ZIYGHDAPUGIWFD-WNIZPJIYSA-N. The full InChI is InChI=1S/C29H34N2O8/c1-12(2)19-22(34)18(26(30)38)24(36)29(39)25(37)20-21(33)17-15(32)9-8-13(14-7-5-6-10-31-14)16(17)23(35)27(20,3)11-28(19,29)4/h5-10,12,18-20,22-23,25,32,34-35,37,39H,11H2,1-4H3,(H2,30,38)/t18-,19+,20-,22?,23-,25?,27-,28-,29+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 1.13, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,6S,11aS,12aR)-3,6,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 136658461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).