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

C29H36N2O7 — CID 90972967

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCc1c[nH]c(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)c1
InChIInChI=1S/C29H36N2O7/c1-12(2)20-23(34)19(26(30)37)24(35)29(38)25(36)21-22(33)18-15(9-27(21,4)11-28(20,29)5)14(6-7-17(18)32)16-8-13(3)10-31-16/h6-8,10,12,19-21,23,25,31-32,34,36,38H,9,11H2,1-5H3,(H2,30,37)/t19-,20+,21-,23?,25?,27-,28-,29+/m1/s1
InChIKeyVMOCEFRHQTXXGM-WSKXLQHPSA-N
MW524.61 g/mol
LogP1.88
Rot. Bonds3

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90972967) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90972967
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCc1c[nH]c(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)c1
InChIInChI=1S/C29H36N2O7/c1-12(2)20-23(34)19(26(30)37)24(35)29(38)25(36)21-22(33)18-15(9-27(21,4)11-28(20,29)5)14(6-7-17(18)32)16-8-13(3)10-31-16/h6-8,10,12,19-21,23,25,31-32,34,36,38H,9,11H2,1-5H3,(H2,30,37)/t19-,20+,21-,23?,25?,27-,28-,29+/m1/s1
InChIKeyVMOCEFRHQTXXGM-WSKXLQHPSA-N
XLogP1.88
TPSA173.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10098245
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10280295
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10301710
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10414815
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719111
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461332
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632635
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648153
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(5-formyl-1H-pyrrol-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676877
(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
CID 58676893
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59603244

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90972967) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is Cc1c[nH]c(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)c1.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is VMOCEFRHQTXXGM-WSKXLQHPSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-12(2)20-23(34)19(26(30)37)24(35)29(38)25(36)21-22(33)18-15(9-27(21,4)11-28(20,29)5)14(6-7-17(18)32)16-8-13(3)10-31-16/h6-8,10,12,19-21,23,25,31-32,34,36,38H,9,11H2,1-5H3,(H2,30,37)/t19-,20+,21-,23?,25?,27-,28-,29+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 1.88, 3 rotatable bonds, 6 hydrogen bond donors, and 7 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-7-(4-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90972967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).