(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

C34H44N2O7 — CID 90867009

IUPAC(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
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(-c5ccc(CC6CCCC6)[nH]5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C34H44N2O7/c1-16(2)25-28(39)24(31(35)42)29(40)34(43)30(41)26-27(38)23-20(14-32(26,3)15-33(25,34)4)19(10-12-22(23)37)21-11-9-18(36-21)13-17-7-5-6-8-17/h9-12,16-17,24-26,28,30,36-37,39,41,43H,5-8,13-15H2,1-4H3,(H2,35,42)/t24-,25+,26-,28?,30?,32-,33-,34+/m1/s1
InChIKeyBBKWHXZIICEAMI-WOZHSZMYSA-N
MW592.73 g/mol
LogP3.30
Rot. Bonds5

About (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

(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 (PubChem CID 90867009) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90867009
Molecular FormulaC34H44N2O7
Molecular Weight592.73 g/mol
Exact Mass592.31
IUPAC Name(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
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(-c5ccc(CC6CCCC6)[nH]5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C34H44N2O7/c1-16(2)25-28(39)24(31(35)42)29(40)34(43)30(41)26-27(38)23-20(14-32(26,3)15-33(25,34)4)19(10-12-22(23)37)21-11-9-18(36-21)13-17-7-5-6-8-17/h9-12,16-17,24-26,28,30,36-37,39,41,43H,5-8,13-15H2,1-4H3,(H2,35,42)/t24-,25+,26-,28?,30?,32-,33-,34+/m1/s1
InChIKeyBBKWHXZIICEAMI-WOZHSZMYSA-N
XLogP3.30
TPSA173.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 53.30
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)-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 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,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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90714535
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CID 90789256
(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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CID 90900292
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CID 90923574
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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CID 91126964
(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-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91213078

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(-c5ccc(CC6CCCC6)[nH]5)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of (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?
The InChIKey is BBKWHXZIICEAMI-WOZHSZMYSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-16(2)25-28(39)24(31(35)42)29(40)34(43)30(41)26-27(38)23-20(14-32(26,3)15-33(25,34)4)19(10-12-22(23)37)21-11-9-18(36-21)13-17-7-5-6-8-17/h9-12,16-17,24-26,28,30,36-37,39,41,43H,5-8,13-15H2,1-4H3,(H2,35,42)/t24-,25+,26-,28?,30?,32-,33-,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.73 g/mol, XLogP of 3.30, 5 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)-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 is sourced from PubChem (CID 90867009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).