[(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol

C23H38O2 — CID 139080593

IUPAC[(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol
SMILESCC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CO)CCC[C@]4(C)[C@H]2C[C@@H]1C[C@H]3CO
InChIInChI=1S/C23H38O2/c1-15(2)18-12-23-9-6-19-21(3,14-25)7-5-8-22(19,4)20(23)11-16(18)10-17(23)13-24/h12,15-17,19-20,24-25H,5-11,13-14H2,1-4H3/t16-,17-,19-,20+,21-,22-,23+/m0/s1
InChIKeyGOUJGTSQNGMQHJ-KFZNPZRXSA-N
MW346.56 g/mol
LogP4.80
Rot. Bonds3

About [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol

[(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol (PubChem CID 139080593) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol.

Molecular Properties

Compound Name[(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol
PubChem CID139080593
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name[(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol
SMILESCC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CO)CCC[C@]4(C)[C@H]2C[C@@H]1C[C@H]3CO
InChIInChI=1S/C23H38O2/c1-15(2)18-12-23-9-6-19-21(3,14-25)7-5-8-22(19,4)20(23)11-16(18)10-17(23)13-24/h12,15-17,19-20,24-25H,5-11,13-14H2,1-4H3/t16-,17-,19-,20+,21-,22-,23+/m0/s1
InChIKeyGOUJGTSQNGMQHJ-KFZNPZRXSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol with MolForge

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Related Compounds

(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
CID 23307899
[(4bR)-8a-ethyl-1,4a,7,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 163805521
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 177497802
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
(1R,4R,5R,9R,10S,12R,15S,16S)-15,16-dicyano-5,9-dimethyl-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylic acid
CID 98572575
[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 123238971
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
CID 163032303
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 90132731
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide
CID 122368383
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol?
The IUPAC name of [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol (CID 139080593) is [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol.
What is the SMILES notation for [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol?
The canonical SMILES for [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol is CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CO)CCC[C@]4(C)[C@H]2C[C@@H]1C[C@H]3CO.
What is the InChIKey of [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol?
The InChIKey is GOUJGTSQNGMQHJ-KFZNPZRXSA-N. The full InChI is InChI=1S/C23H38O2/c1-15(2)18-12-23-9-6-19-21(3,14-25)7-5-8-22(19,4)20(23)11-16(18)10-17(23)13-24/h12,15-17,19-20,24-25H,5-11,13-14H2,1-4H3/t16-,17-,19-,20+,21-,22-,23+/m0/s1.
What are the key properties of [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol?
[(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol has a molecular weight of 346.56 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,9R,10R,12R,14R)-5-(hydroxymethyl)-5,9-dimethyl-16-propan-2-yl-14-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methanol is sourced from PubChem (CID 139080593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).