(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

C32H52O2 — CID 146878631

IUPAC(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
SMILESCC(C)=C[C@H](C)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(C)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C
InChIInChI=1S/C32H52O2/c1-20(2)18-21(3)19-22(4)24-12-14-30(9)25-13-15-32-26(10-11-27(33)28(32,6)7)31(25,23(5)34-32)17-16-29(24,30)8/h13,15,18,21-27,33H,10-12,14,16-17,19H2,1-9H3/t21-,22+,23?,24+,25-,26-,27-,29+,30-,31-,32+/m0/s1
InChIKeySREVJXHWQCMCMI-VHTNTVPZSA-N
MW468.77 g/mol
LogP7.96
Rot. Bonds4

About (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

(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 (PubChem CID 146878631) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146878631
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name(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
SMILESCC(C)=C[C@H](C)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(C)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C
InChIInChI=1S/C32H52O2/c1-20(2)18-21(3)19-22(4)24-12-14-30(9)25-13-15-32-26(10-11-27(33)28(32,6)7)31(25,23(5)34-32)17-16-29(24,30)8/h13,15,18,21-27,33H,10-12,14,16-17,19H2,1-9H3/t21-,22+,23?,24+,25-,26-,27-,29+,30-,31-,32+/m0/s1
InChIKeySREVJXHWQCMCMI-VHTNTVPZSA-N
XLogP7.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162917626
2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 163122394
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,16S,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-yl]oxy]oxane-3,4,5-triol
CID 10770521
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,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-yl]oxy]oxane-3,4,5-triol
CID 101077713
(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
CID 25265785
(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 101293615
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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-yl]oxy]oxane-3,4,5-triol
CID 167334944
(2R,3S,4R,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-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 91895422

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=C[C@H](C)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(C)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C.
What is the InChIKey of (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?
The InChIKey is SREVJXHWQCMCMI-VHTNTVPZSA-N. The full InChI is InChI=1S/C32H52O2/c1-20(2)18-21(3)19-22(4)24-12-14-30(9)25-13-15-32-26(10-11-27(33)28(32,6)7)31(25,23(5)34-32)17-16-29(24,30)8/h13,15,18,21-27,33H,10-12,14,16-17,19H2,1-9H3/t21-,22+,23?,24+,25-,26-,27-,29+,30-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.77 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146878631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).