(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C34H47NO8 — CID 91189348

IUPAC(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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)cccc4[C@@H](C)[C@]3(C)[C@@H](CC(=O)CCC3CCCC3)[C@]12C
InChIInChI=1S/C34H47NO8/c1-16(2)25-28(39)24(31(35)42)29(40)34(43)30(41)26-27(38)23-20(11-8-12-21(23)37)17(3)32(26,4)22(33(25,34)5)15-19(36)14-13-18-9-6-7-10-18/h8,11-12,16-18,22,24-26,28,30,37,39,41,43H,6-7,9-10,13-15H2,1-5H3,(H2,35,42)/t17-,22-,24-,25+,26-,28?,30?,32-,33-,34+/m1/s1
InChIKeyQDOGRODRECFMJH-BAOKJVIASA-N
MW597.75 g/mol
LogP3.29
Rot. Bonds7

About (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91189348) has the molecular formula C34H47NO8 and a molecular weight of 597.75 g/mol. Its IUPAC name is (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91189348
Molecular FormulaC34H47NO8
Molecular Weight597.75 g/mol
Exact Mass597.33
IUPAC Name(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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)cccc4[C@@H](C)[C@]3(C)[C@@H](CC(=O)CCC3CCCC3)[C@]12C
InChIInChI=1S/C34H47NO8/c1-16(2)25-28(39)24(31(35)42)29(40)34(43)30(41)26-27(38)23-20(11-8-12-21(23)37)17(3)32(26,4)22(33(25,34)5)15-19(36)14-13-18-9-6-7-10-18/h8,11-12,16-18,22,24-26,28,30,37,39,41,43H,6-7,9-10,13-15H2,1-5H3,(H2,35,42)/t17-,22-,24-,25+,26-,28?,30?,32-,33-,34+/m1/s1
InChIKeyQDOGRODRECFMJH-BAOKJVIASA-N
XLogP3.29
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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

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CID 163820955
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-isocyanato-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91230728
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2,4-difluorophenyl)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
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CID 91405608
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
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(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-cyano-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91076629
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90774395
ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate
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(2R,4R,4aR,5aR,11aS,12aR)-7-(3,3-dimethylbutyl)-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
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91189348) is (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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)cccc4[C@@H](C)[C@]3(C)[C@@H](CC(=O)CCC3CCCC3)[C@]12C.
What is the InChIKey of (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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 QDOGRODRECFMJH-BAOKJVIASA-N. The full InChI is InChI=1S/C34H47NO8/c1-16(2)25-28(39)24(31(35)42)29(40)34(43)30(41)26-27(38)23-20(11-8-12-21(23)37)17(3)32(26,4)22(33(25,34)5)15-19(36)14-13-18-9-6-7-10-18/h8,11-12,16-18,22,24-26,28,30,37,39,41,43H,6-7,9-10,13-15H2,1-5H3,(H2,35,42)/t17-,22-,24-,25+,26-,28?,30?,32-,33-,34+/m1/s1.
What are the key properties of (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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 597.75 g/mol, XLogP of 3.29, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-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 91189348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).