(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C23H26O6 — CID 58607276

IUPAC(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESC#CCC1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4
InChIInChI=1S/C23H26O6/c1-5-7-20(25)21(11(2)3)16(28-21)17-23(29-17)19(4)8-6-12-13(10-26-18(12)24)14(19)9-15-22(20,23)27-15/h1,11,14-17,25H,6-10H2,2-4H3/t14-,15-,16-,17-,19-,20?,21-,22+,23+/m0/s1
InChIKeyVHERQIKIWHHNHH-DUVKYFCDSA-N
MW398.46 g/mol
LogP1.50
Rot. Bonds2

About (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 58607276) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID58607276
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESC#CCC1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4
InChIInChI=1S/C23H26O6/c1-5-7-20(25)21(11(2)3)16(28-21)17-23(29-17)19(4)8-6-12-13(10-26-18(12)24)14(19)9-15-22(20,23)27-15/h1,11,14-17,25H,6-10H2,2-4H3/t14-,15-,16-,17-,19-,20?,21-,22+,23+/m0/s1
InChIKeyVHERQIKIWHHNHH-DUVKYFCDSA-N
XLogP1.50
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Related Compounds

(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8-carbaldehyde
CID 149100334
(1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 163735304
(1S,2S,4S,5S,7S,9S,11S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
CID 51340235
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
(1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
CID 122695787
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10384027

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 58607276) is (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is C#CCC1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4.
What is the InChIKey of (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is VHERQIKIWHHNHH-DUVKYFCDSA-N. The full InChI is InChI=1S/C23H26O6/c1-5-7-20(25)21(11(2)3)16(28-21)17-23(29-17)19(4)8-6-12-13(10-26-18(12)24)14(19)9-15-22(20,23)27-15/h1,11,14-17,25H,6-10H2,2-4H3/t14-,15-,16-,17-,19-,20?,21-,22+,23+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 398.46 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 58607276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).