(3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol

C34H58O7 — CID 118696072

IUPAC(3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
SMILESCOCO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1C1(C)CC[C@@H](C(C)(C)OCOC)O1
InChIInChI=1S/C34H58O7/c1-28(2)24(36)10-13-34-18-33(34)15-14-30(5)27(32(7)12-11-25(41-32)29(3,4)40-20-38-9)22(39-19-37-8)17-31(30,6)23(33)16-21(35)26(28)34/h21-27,35-36H,10-20H2,1-9H3/t21-,22-,23-,24-,25-,26-,27-,30+,31-,32?,33?,34+/m0/s1
InChIKeyPXYKXCUUFFAKKD-TZJUNLTISA-N
MW578.83 g/mol
LogP5.69
Rot. Bonds8

About (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol

(3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol (PubChem CID 118696072) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol.

Molecular Properties

Compound Name(3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
PubChem CID118696072
Molecular FormulaC34H58O7
Molecular Weight578.83 g/mol
Exact Mass578.42
IUPAC Name(3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
SMILESCOCO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1C1(C)CC[C@@H](C(C)(C)OCOC)O1
InChIInChI=1S/C34H58O7/c1-28(2)24(36)10-13-34-18-33(34)15-14-30(5)27(32(7)12-11-25(41-32)29(3,4)40-20-38-9)22(39-19-37-8)17-31(30,6)23(33)16-21(35)26(28)34/h21-27,35-36H,10-20H2,1-9H3/t21-,22-,23-,24-,25-,26-,27-,30+,31-,32?,33?,34+/m0/s1
InChIKeyPXYKXCUUFFAKKD-TZJUNLTISA-N
XLogP5.69
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?
The IUPAC name of (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol (CID 118696072) is (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol.
What is the SMILES notation for (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?
The canonical SMILES for (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol is COCO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1C1(C)CC[C@@H](C(C)(C)OCOC)O1.
What is the InChIKey of (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?
The InChIKey is PXYKXCUUFFAKKD-TZJUNLTISA-N. The full InChI is InChI=1S/C34H58O7/c1-28(2)24(36)10-13-34-18-33(34)15-14-30(5)27(32(7)12-11-25(41-32)29(3,4)40-20-38-9)22(39-19-37-8)17-31(30,6)23(33)16-21(35)26(28)34/h21-27,35-36H,10-20H2,1-9H3/t21-,22-,23-,24-,25-,26-,27-,30+,31-,32?,33?,34+/m0/s1.
What are the key properties of (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?
(3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol has a molecular weight of 578.83 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(methoxymethoxy)-15-[(5S)-5-[2-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol is sourced from PubChem (CID 118696072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).