(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol

C31H52O3 — CID 18634618

IUPAC(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
SMILESCC(C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O3/c1-17(2)18(3)26-27(34-28(5,6)33-26)19(4)22-9-10-23-21-15-25(32)31-16-20(31)11-14-30(31,8)24(21)12-13-29(22,23)7/h17-27,32H,9-16H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27+,29+,30+,31-/m0/s1
InChIKeyZDPMSLHWPUVYAL-QIIPKYRTSA-N
MW472.75 g/mol
LogP7.06
Rot. Bonds4

About (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol

(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol (PubChem CID 18634618) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
PubChem CID18634618
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
SMILESCC(C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O3/c1-17(2)18(3)26-27(34-28(5,6)33-26)19(4)22-9-10-23-21-15-25(32)31-16-20(31)11-14-30(31,8)24(21)12-13-29(22,23)7/h17-27,32H,9-16H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27+,29+,30+,31-/m0/s1
InChIKeyZDPMSLHWPUVYAL-QIIPKYRTSA-N
XLogP7.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol with MolForge

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Related Compounds

(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 18634624
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 125036111
(1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one
CID 10392808
(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 101323711
(1R,2S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 11760911
(3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 24796030
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962
1-[(2R)-2-[(1R)-1-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropyl]-2-methylpropan-1-one
CID 101323729
[(2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-5-en-3-yl] acetate
CID 25090376
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol?
The IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol (CID 18634618) is (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol.
What is the SMILES notation for (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol?
The canonical SMILES for (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol is CC(C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol?
The InChIKey is ZDPMSLHWPUVYAL-QIIPKYRTSA-N. The full InChI is InChI=1S/C31H52O3/c1-17(2)18(3)26-27(34-28(5,6)33-26)19(4)22-9-10-23-21-15-25(32)31-16-20(31)11-14-30(31,8)24(21)12-13-29(22,23)7/h17-27,32H,9-16H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27+,29+,30+,31-/m0/s1.
What are the key properties of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol?
(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol has a molecular weight of 472.75 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol is sourced from PubChem (CID 18634618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).