(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

C28H40O6 — CID 163008810

IUPAC(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H40O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-23,30-31H,8-13H2,1-5H3/t14-,15+,16-,17+,18+,20-,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyWYDFSSCXUGNICP-MQXDOFATSA-N
MW472.62 g/mol
LogP3.38
Rot. Bonds2

About (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one (PubChem CID 163008810) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID163008810
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H40O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-23,30-31H,8-13H2,1-5H3/t14-,15+,16-,17+,18+,20-,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyWYDFSSCXUGNICP-MQXDOFATSA-N
XLogP3.38
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one with MolForge

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Related Compounds

(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 101306790
(1S,2S,4R,5S,10R,11S,14R,15R,18S)-5,10,14-trimethyl-15-[(1S)-1-[(2R,4R,5R,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163193153
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
(1S,2S,4S,5S,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-[(2S,3R)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163042407
15-[1-(1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 162977508
(1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
CID 162986566
(1S,2R,4R,5R,10R,11R)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
CID 162972585
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
CID 91809632
(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163061407
5-chloro-6,14,17-trihydroxy-17-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
CID 72763764
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 53361001
(1S,2R,4R,5R,10S,11R,13R,14S,15S,18R)-5,13-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 162849002

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
The IUPAC name of (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one (CID 163008810) is (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.
What is the SMILES notation for (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
The canonical SMILES for (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one is C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1.
What is the InChIKey of (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
The InChIKey is WYDFSSCXUGNICP-MQXDOFATSA-N. The full InChI is InChI=1S/C28H40O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-23,30-31H,8-13H2,1-5H3/t14-,15+,16-,17+,18+,20-,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1.
What are the key properties of (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one has a molecular weight of 472.62 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one is sourced from PubChem (CID 163008810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).