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

C33H38N2O8 — CID 90900292

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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(-c5cc6ccccc6[nH]5)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C33H38N2O8/c1-13(2)23-26(38)22(29(34)41)27(39)33(43)28(40)24-25(37)21-19(36)11-10-16(18-12-15-8-6-7-9-17(15)35-18)20(21)14(3)31(24,4)30(42)32(23,33)5/h6-14,22-24,26,28,30,35-36,38,40,42-43H,1-5H3,(H2,34,41)/t14-,22-,23+,24-,26?,28?,30-,31+,32+,33+/m1/s1
InChIKeyXORMHXBRMHWADN-UVYYVNPWSA-N
MW590.67 g/mol
LogP2.25
Rot. Bonds3

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90900292) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90900292
Molecular FormulaC33H38N2O8
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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(-c5cc6ccccc6[nH]5)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C33H38N2O8/c1-13(2)23-26(38)22(29(34)41)27(39)33(43)28(40)24-25(37)21-19(36)11-10-16(18-12-15-8-6-7-9-17(15)35-18)20(21)14(3)31(24,4)30(42)32(23,33)5/h6-14,22-24,26,28,30,35-36,38,40,42-43H,1-5H3,(H2,34,41)/t14-,22-,23+,24-,26?,28?,30-,31+,32+,33+/m1/s1
InChIKeyXORMHXBRMHWADN-UVYYVNPWSA-N
XLogP2.25
TPSA194.17 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 52.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-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

[3-[[2-[[2,6-dihydroxy-3-methyl-5-(naphthalene-2-carbonyl)phenyl]methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]-naphthalen-2-ylmethanone
CID 177648490
(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
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90810890
(2R,4R,4aR,5aR,11aS,12aR)-9-tert-butyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-quinolin-3-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90858785
(2R,4R,4aR,5aR,11aS,12aR)-7-[5-(cyclopentylmethyl)-1H-pyrrol-2-yl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90867009
(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
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91135130
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91144718
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91333101
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(5-methyl-1H-pyrrol-2-yl)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91373706
(2R,4R,4aR,5aR,11aS,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91449238
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[2-(2-methyl-1H-pyrrol-3-yl)ethyl]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91466889

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90900292) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-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,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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(-c5cc6ccccc6[nH]5)c4[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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is XORMHXBRMHWADN-UVYYVNPWSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-13(2)23-26(38)22(29(34)41)27(39)33(43)28(40)24-25(37)21-19(36)11-10-16(18-12-15-8-6-7-9-17(15)35-18)20(21)14(3)31(24,4)30(42)32(23,33)5/h6-14,22-24,26,28,30,35-36,38,40,42-43H,1-5H3,(H2,34,41)/t14-,22-,23+,24-,26?,28?,30-,31+,32+,33+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 2.25, 3 rotatable bonds, 7 hydrogen bond donors, and 8 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-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).