(6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C33H56O5 — CID 122662946

IUPAC(6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCO[C@H]1C[C@@]2(C)C3C[C@H](OC)[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1
InChIInChI=1S/C33H56O5/c1-27(2)23(34)11-14-33-19-32(33)16-15-29(5)26(31(7)13-12-24(38-31)28(3,4)37-10)21(36-9)18-30(29,6)22(32)17-20(35-8)25(27)33/h20-26,34H,11-19H2,1-10H3/t20-,21-,22?,23-,24-,25-,26-,29+,30-,31+,32?,33?/m0/s1
InChIKeyBPULYSMFTSFQQL-BRVIOCPPSA-N
MW532.81 g/mol
LogP6.40
Rot. Bonds5

About (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

(6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 122662946) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name(6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID122662946
Molecular FormulaC33H56O5
Molecular Weight532.81 g/mol
Exact Mass532.41
IUPAC Name(6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCO[C@H]1C[C@@]2(C)C3C[C@H](OC)[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1
InChIInChI=1S/C33H56O5/c1-27(2)23(34)11-14-33-19-32(33)16-15-29(5)26(31(7)13-12-24(38-31)28(3,4)37-10)21(36-9)18-30(29,6)22(32)17-20(35-8)25(27)33/h20-26,34H,11-19H2,1-10H3/t20-,21-,22?,23-,24-,25-,26-,29+,30-,31+,32?,33?/m0/s1
InChIKeyBPULYSMFTSFQQL-BRVIOCPPSA-N
XLogP6.40
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 122662946) is (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.
What is the SMILES notation for (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is CO[C@H]1C[C@@]2(C)C3C[C@H](OC)[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1.
What is the InChIKey of (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is BPULYSMFTSFQQL-BRVIOCPPSA-N. The full InChI is InChI=1S/C33H56O5/c1-27(2)23(34)11-14-33-19-32(33)16-15-29(5)26(31(7)13-12-24(38-31)28(3,4)37-10)21(36-9)18-30(29,6)22(32)17-20(35-8)25(27)33/h20-26,34H,11-19H2,1-10H3/t20-,21-,22?,23-,24-,25-,26-,29+,30-,31+,32?,33?/m0/s1.
What are the key properties of (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
(6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 532.81 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 122662946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).