(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C30H36N2O8 — CID 136601191

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-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(ccc(-c5ccccn5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C30H36N2O8/c1-12(2)19-23(35)18(26(31)38)24(36)30(40)25(37)20-22(34)17-14(13(3)28(20,4)27(39)29(19,30)5)9-10-15(21(17)33)16-8-6-7-11-32-16/h6-13,18-20,23,25,27,33,35,37,39-40H,1-5H3,(H2,31,38)/t13-,18-,19+,20-,23?,25?,27-,28+,29+,30+/m1/s1
InChIKeyVQVLIERPBBGEGE-BMDCBIPISA-N
MW552.62 g/mol
LogP1.17
Rot. Bonds3

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 136601191) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID136601191
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-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(ccc(-c5ccccn5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C30H36N2O8/c1-12(2)19-23(35)18(26(31)38)24(36)30(40)25(37)20-22(34)17-14(13(3)28(20,4)27(39)29(19,30)5)9-10-15(21(17)33)16-8-6-7-11-32-16/h6-13,18-20,23,25,27,33,35,37,39-40H,1-5H3,(H2,31,38)/t13-,18-,19+,20-,23?,25?,27-,28+,29+,30+/m1/s1
InChIKeyVQVLIERPBBGEGE-BMDCBIPISA-N
XLogP1.17
TPSA191.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 136601191) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-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(ccc(-c5ccccn5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.
What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is VQVLIERPBBGEGE-BMDCBIPISA-N. The full InChI is InChI=1S/C30H36N2O8/c1-12(2)19-23(35)18(26(31)38)24(36)30(40)25(37)20-22(34)17-14(13(3)28(20,4)27(39)29(19,30)5)9-10-15(21(17)33)16-8-6-7-11-32-16/h6-13,18-20,23,25,27,33,35,37,39-40H,1-5H3,(H2,31,38)/t13-,18-,19+,20-,23?,25?,27-,28+,29+,30+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 1.17, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-pyridin-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 136601191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).