(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid

C30H46O4 — CID 57408764

IUPAC(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid
SMILESC=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H46O4/c1-18(2)21(31)8-7-19(3)20-11-14-30(25(33)34)23-10-9-22-26(4,5)24(32)12-13-28(22)17-29(23,28)16-15-27(20,30)6/h19-23,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,27-,28-,29+,30+/m1/s1
InChIKeySYVTXPULSBCSAB-CMWTXFCNSA-N
MW470.69 g/mol
LogP6.41
Rot. Bonds6

About (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid

(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid (PubChem CID 57408764) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid
PubChem CID57408764
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid
SMILESC=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H46O4/c1-18(2)21(31)8-7-19(3)20-11-14-30(25(33)34)23-10-9-22-26(4,5)24(32)12-13-28(22)17-29(23,28)16-15-27(20,30)6/h19-23,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,27-,28-,29+,30+/m1/s1
InChIKeySYVTXPULSBCSAB-CMWTXFCNSA-N
XLogP6.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid?
The IUPAC name of (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid (CID 57408764) is (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid.
What is the SMILES notation for (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid?
The canonical SMILES for (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid is C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[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,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid?
The InChIKey is SYVTXPULSBCSAB-CMWTXFCNSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(2)21(31)8-7-19(3)20-11-14-30(25(33)34)23-10-9-22-26(4,5)24(32)12-13-28(22)17-29(23,28)16-15-27(20,30)6/h19-23,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,27-,28-,29+,30+/m1/s1.
What are the key properties of (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid?
(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid is sourced from PubChem (CID 57408764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).