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

C30H48O2 — CID 163016450

IUPAC(1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESC=C(CC[C@H](O)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21-24,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKeyZRDDQHIGRYPZAI-IZOCJWHRSA-N
MW440.71 g/mol
LogP7.35
Rot. Bonds5

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

(1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (PubChem CID 163016450) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID163016450
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESC=C(CC[C@H](O)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21-24,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKeyZRDDQHIGRYPZAI-IZOCJWHRSA-N
XLogP7.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The IUPAC name of (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (CID 163016450) is (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.
What is the SMILES notation for (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The canonical SMILES for (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is C=C(CC[C@H](O)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The InChIKey is ZRDDQHIGRYPZAI-IZOCJWHRSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21-24,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1.
What are the key properties of (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
(1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one has a molecular weight of 440.71 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is sourced from PubChem (CID 163016450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).