(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one

C30H44O3 — CID 123268857

IUPAC(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
SMILESCC(C)=CC=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(=O)[C@]3(CC[C@]12C)C4CC[C@H](O)C5(C)C
InChIInChI=1S/C30H44O3/c1-19(2)9-8-10-20(3)21-13-15-28(7)22-14-16-30-23(11-12-24(31)26(30,4)5)29(22,25(32)33-30)18-17-27(21,28)6/h8-10,14,16,20-24,31H,11-13,15,17-18H2,1-7H3/t20-,21-,22+,23?,24+,27-,28+,29+,30-/m1/s1
InChIKeyQQNWWPSOMQMBLY-YSACVOPXSA-N
MW452.68 g/mol
LogP6.63
Rot. Bonds3

About (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one

(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one (PubChem CID 123268857) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one.

Molecular Properties

Compound Name(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
PubChem CID123268857
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
SMILESCC(C)=CC=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(=O)[C@]3(CC[C@]12C)C4CC[C@H](O)C5(C)C
InChIInChI=1S/C30H44O3/c1-19(2)9-8-10-20(3)21-13-15-28(7)22-14-16-30-23(11-12-24(31)26(30,4)5)29(22,25(32)33-30)18-17-27(21,28)6/h8-10,14,16,20-24,31H,11-13,15,17-18H2,1-7H3/t20-,21-,22+,23?,24+,27-,28+,29+,30-/m1/s1
InChIKeyQQNWWPSOMQMBLY-YSACVOPXSA-N
XLogP6.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one with MolForge

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Related Compounds

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(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4R)-4,6-dimethylhept-5-en-2-yl]-5,9,17,17,19-pentamethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 146878631
19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 72817508
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(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione
CID 102283904
(5S,13S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 139493258
methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate
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(1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 177485755
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-19-methylidene-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 71720077
(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one
CID 134977169
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CID 162969597
(1R,5S,8R,9R,12S,16S,19R)-19-ethoxy-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one?
The IUPAC name of (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one (CID 123268857) is (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one.
What is the SMILES notation for (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one?
The canonical SMILES for (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one is CC(C)=CC=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(=O)[C@]3(CC[C@]12C)C4CC[C@H](O)C5(C)C.
What is the InChIKey of (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one?
The InChIKey is QQNWWPSOMQMBLY-YSACVOPXSA-N. The full InChI is InChI=1S/C30H44O3/c1-19(2)9-8-10-20(3)21-13-15-28(7)22-14-16-30-23(11-12-24(31)26(30,4)5)29(22,25(32)33-30)18-17-27(21,28)6/h8-10,14,16,20-24,31H,11-13,15,17-18H2,1-7H3/t20-,21-,22+,23?,24+,27-,28+,29+,30-/m1/s1.
What are the key properties of (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one?
(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one has a molecular weight of 452.68 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one is sourced from PubChem (CID 123268857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).