(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C32H56O3 — CID 11641663

IUPAC(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCOCC(O)(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
InChIInChI=1S/C32H56O3/c1-21(2)32(34,20-35-8)16-11-22(3)23-12-14-29(7)25-10-9-24-27(4,5)26(33)13-15-30(24)19-31(25,30)18-17-28(23,29)6/h21-26,33-34H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+,32?/m1/s1
InChIKeyBGKDKAMMXBHXAE-YGBPDJJZSA-N
MW488.80 g/mol
LogP7.24
Rot. Bonds7

About (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 11641663) has the molecular formula C32H56O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID11641663
Molecular FormulaC32H56O3
Molecular Weight488.80 g/mol
Exact Mass488.42
IUPAC Name(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCOCC(O)(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
InChIInChI=1S/C32H56O3/c1-21(2)32(34,20-35-8)16-11-22(3)23-12-14-29(7)25-10-9-24-27(4,5)26(33)13-15-30(24)19-31(25,30)18-17-28(23,29)6/h21-26,33-34H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+,32?/m1/s1
InChIKeyBGKDKAMMXBHXAE-YGBPDJJZSA-N
XLogP7.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-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 (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 11641663) is (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-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 (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is COCC(O)(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C.
What is the InChIKey of (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is BGKDKAMMXBHXAE-YGBPDJJZSA-N. The full InChI is InChI=1S/C32H56O3/c1-21(2)32(34,20-35-8)16-11-22(3)23-12-14-29(7)25-10-9-24-27(4,5)26(33)13-15-30(24)19-31(25,30)18-17-28(23,29)6/h21-26,33-34H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+,32?/m1/s1.
What are the key properties of (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 488.80 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-5-(methoxymethyl)-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 11641663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).