1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone

C24H35N3O7 — CID 130307559

IUPAC1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3C(C)(C)C(n3ccnn3)[C@@H](O)[C@H]4O)[C@@]2(C(C)=O)[C@@H]1O
InChIInChI=1S/C24H35N3O7/c1-11(2)13-6-7-14-22-10-34-24(33,23(14,12(3)28)18(13)30)20(32)16(22)21(4,5)17(15(29)19(22)31)27-9-8-25-26-27/h8-9,13-20,29-33H,1,6-7,10H2,2-5H3/t13-,14-,15+,16+,17?,18+,19+,20-,22-,23+,24-/m0/s1
InChIKeyJPTDYJZPSLNUDU-BVRFFNQKSA-N
MW477.56 g/mol
LogP-0.18
Rot. Bonds3

About 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone

1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone (PubChem CID 130307559) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone
PubChem CID130307559
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3C(C)(C)C(n3ccnn3)[C@@H](O)[C@H]4O)[C@@]2(C(C)=O)[C@@H]1O
InChIInChI=1S/C24H35N3O7/c1-11(2)13-6-7-14-22-10-34-24(33,23(14,12(3)28)18(13)30)20(32)16(22)21(4,5)17(15(29)19(22)31)27-9-8-25-26-27/h8-9,13-20,29-33H,1,6-7,10H2,2-5H3/t13-,14-,15+,16+,17?,18+,19+,20-,22-,23+,24-/m0/s1
InChIKeyJPTDYJZPSLNUDU-BVRFFNQKSA-N
XLogP-0.18
TPSA158.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone with MolForge

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Related Compounds

(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
CID 130307582
1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
CID 130307594
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone
CID 174714377
2-cyclopentylidene-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 136521619
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605
(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol
CID 16655353
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825
(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650
(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol
CID 71547427
(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione
CID 166649462

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone (CID 130307559) is 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone is C=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3C(C)(C)C(n3ccnn3)[C@@H](O)[C@H]4O)[C@@]2(C(C)=O)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone?
The InChIKey is JPTDYJZPSLNUDU-BVRFFNQKSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-11(2)13-6-7-14-22-10-34-24(33,23(14,12(3)28)18(13)30)20(32)16(22)21(4,5)17(15(29)19(22)31)27-9-8-25-26-27/h8-9,13-20,29-33H,1,6-7,10H2,2-5H3/t13-,14-,15+,16+,17?,18+,19+,20-,22-,23+,24-/m0/s1.
What are the key properties of 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone?
1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone has a molecular weight of 477.56 g/mol, XLogP of -0.18, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone is sourced from PubChem (CID 130307559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).