7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol

C31H50O — CID 77179546

IUPAC7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)CC=C(O)C45CC35CCC12C)C(C)C
InChIInChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-16-29(8)25-12-11-24-27(5,6)15-14-26(32)31(24)19-30(25,31)18-17-28(23,29)7/h14,20,22-25,32H,3,9-13,15-19H2,1-2,4-8H3
InChIKeyJEMPSKTWEQAOIV-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.11
Rot. Bonds5

About 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol

7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol (PubChem CID 77179546) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol.

Molecular Properties

Compound Name7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol
PubChem CID77179546
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)CC=C(O)C45CC35CCC12C)C(C)C
InChIInChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-16-29(8)25-12-11-24-27(5,6)15-14-26(32)31(24)19-30(25,31)18-17-28(23,29)7/h14,20,22-25,32H,3,9-13,15-19H2,1-2,4-8H3
InChIKeyJEMPSKTWEQAOIV-UHFFFAOYSA-N
XLogP9.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol with MolForge

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Related Compounds

(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 12760137
(1S,3S,6S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 59297121
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
(1S,3R,6S,7S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,7,9-triol
CID 10718174
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 85276874
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 124928655
(1S,3R,6S,12S,15R,16R)-15-[(2R)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162877128
(1R,3S,6S,8R,11S,12S,15R,16S)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162877129
(1R,3S,8R,11S,12S,15R,16S)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162891805
[(1S,3R,6S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10008522
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009909

Frequently Asked Questions

What is the IUPAC name of 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol?
The IUPAC name of 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol (CID 77179546) is 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol.
What is the SMILES notation for 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol?
The canonical SMILES for 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol is C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)CC=C(O)C45CC35CCC12C)C(C)C.
What is the InChIKey of 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol?
The InChIKey is JEMPSKTWEQAOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-16-29(8)25-12-11-24-27(5,6)15-14-26(32)31(24)19-30(25,31)18-17-28(23,29)7/h14,20,22-25,32H,3,9-13,15-19H2,1-2,4-8H3.
What are the key properties of 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol?
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol has a molecular weight of 438.74 g/mol, XLogP of 9.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol is sourced from PubChem (CID 77179546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).