(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene

C34H44O6 — CID 10984458

IUPAC(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
SMILESC[C@@]12CC[C@@H]3OC=CCC[C@H]3O[C@H]1C[C@H]1O[C@H](CCCOCc3ccccc3)C[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C34H44O6/c1-34-18-17-28-29(16-8-9-20-36-28)39-32(34)22-31-33(40-34)30(37-24-26-13-6-3-7-14-26)21-27(38-31)15-10-19-35-23-25-11-4-2-5-12-25/h2-7,9,11-14,20,27-33H,8,10,15-19,21-24H2,1H3/t27-,28+,29-,30+,31-,32+,33+,34-/m1/s1
InChIKeyHMUDYCIJFQWZLR-DGEKNRBVSA-N
MW548.72 g/mol
LogP6.51
Rot. Bonds9

About (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene

(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene (PubChem CID 10984458) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene.

Molecular Properties

Compound Name(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
PubChem CID10984458
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
SMILESC[C@@]12CC[C@@H]3OC=CCC[C@H]3O[C@H]1C[C@H]1O[C@H](CCCOCc3ccccc3)C[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C34H44O6/c1-34-18-17-28-29(16-8-9-20-36-28)39-32(34)22-31-33(40-34)30(37-24-26-13-6-3-7-14-26)21-27(38-31)15-10-19-35-23-25-11-4-2-5-12-25/h2-7,9,11-14,20,27-33H,8,10,15-19,21-24H2,1H3/t27-,28+,29-,30+,31-,32+,33+,34-/m1/s1
InChIKeyHMUDYCIJFQWZLR-DGEKNRBVSA-N
XLogP6.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
CID 11017661
(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218632
tri(propan-2-yl)-[[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy]silane
CID 51051295
tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
CID 10909026
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane
CID 10984295
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene?
The IUPAC name of (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene (CID 10984458) is (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene.
What is the SMILES notation for (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene?
The canonical SMILES for (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene is C[C@@]12CC[C@@H]3OC=CCC[C@H]3O[C@H]1C[C@H]1O[C@H](CCCOCc3ccccc3)C[C@H](OCc3ccccc3)[C@@H]1O2.
What is the InChIKey of (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene?
The InChIKey is HMUDYCIJFQWZLR-DGEKNRBVSA-N. The full InChI is InChI=1S/C34H44O6/c1-34-18-17-28-29(16-8-9-20-36-28)39-32(34)22-31-33(40-34)30(37-24-26-13-6-3-7-14-26)21-27(38-31)15-10-19-35-23-25-11-4-2-5-12-25/h2-7,9,11-14,20,27-33H,8,10,15-19,21-24H2,1H3/t27-,28+,29-,30+,31-,32+,33+,34-/m1/s1.
What are the key properties of (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene?
(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene has a molecular weight of 548.72 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene is sourced from PubChem (CID 10984458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).