(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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C29H35NO8S — CID 91443815

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-thiophen-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(-c5cccs5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C29H35NO8S/c1-11(2)18-22(33)17(25(30)36)23(34)29(38)24(35)19-21(32)16-13(12(3)27(19,4)26(37)28(18,29)5)8-9-14(20(16)31)15-7-6-10-39-15/h6-12,17-19,22,24,26,31,33,35,37-38H,1-5H3,(H2,30,36)/t12-,17-,18+,19-,22?,24?,26-,27+,28+,29+/m1/s1
InChIKeyUYWQAMDUWPKVOF-CQALNZBSSA-N
MW557.67 g/mol
LogP1.83
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-thiophen-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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91443815) has the molecular formula C29H35NO8S and a molecular weight of 557.67 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-thiophen-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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91443815
Molecular FormulaC29H35NO8S
Molecular Weight557.67 g/mol
Exact Mass557.21
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-thiophen-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(-c5cccs5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C29H35NO8S/c1-11(2)18-22(33)17(25(30)36)23(34)29(38)24(35)19-21(32)16-13(12(3)27(19,4)26(37)28(18,29)5)8-9-14(20(16)31)15-7-6-10-39-15/h6-12,17-19,22,24,26,31,33,35,37-38H,1-5H3,(H2,30,36)/t12-,17-,18+,19-,22?,24?,26-,27+,28+,29+/m1/s1
InChIKeyUYWQAMDUWPKVOF-CQALNZBSSA-N
XLogP1.83
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 51.83
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-thiophen-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)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90697072
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4-fluorophenyl)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 90757654
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-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 91264144
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[2-(4-fluorophenyl)ethenyl]-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 91289738
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 91297003
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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 91338406
[4-[(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]-4,4-difluorobutyl] carbamimidothioate
CID 91340342
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(2-fluorophenyl)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 91351973
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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 91448070
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclohexyl-1,1-difluorobutyl)-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 91454136
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 140505919
(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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 140505954

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-thiophen-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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91443815) 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-thiophen-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-thiophen-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-thiophen-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(-c5cccs5)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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is UYWQAMDUWPKVOF-CQALNZBSSA-N. The full InChI is InChI=1S/C29H35NO8S/c1-11(2)18-22(33)17(25(30)36)23(34)29(38)24(35)19-21(32)16-13(12(3)27(19,4)26(37)28(18,29)5)8-9-14(20(16)31)15-7-6-10-39-15/h6-12,17-19,22,24,26,31,33,35,37-38H,1-5H3,(H2,30,36)/t12-,17-,18+,19-,22?,24?,26-,27+,28+,29+/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-thiophen-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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 1.83, 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-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91443815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).