(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol

C27H42O3 — CID 163424572

IUPAC(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol
SMILESC[C@@H]1CO[C@]23O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@]2(C)C3C1
InChIInChI=1S/C27H42O3/c1-15-11-22-26(4)23-21(30-27(22,26)29-14-15)13-20-18-6-5-16-12-17(28)7-9-24(16,2)19(18)8-10-25(20,23)3/h15-23,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22?,23-,24-,25-,26-,27+/m0/s1
InChIKeyALIXAEDNBUGQSS-XHEWXQBGSA-N
MW414.63 g/mol
LogP5.40
Rot. Bonds

About (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol

(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol (PubChem CID 163424572) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol.

Molecular Properties

Compound Name(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol
PubChem CID163424572
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol
SMILESC[C@@H]1CO[C@]23O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@]2(C)C3C1
InChIInChI=1S/C27H42O3/c1-15-11-22-26(4)23-21(30-27(22,26)29-14-15)13-20-18-6-5-16-12-17(28)7-9-24(16,2)19(18)8-10-25(20,23)3/h15-23,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22?,23-,24-,25-,26-,27+/m0/s1
InChIKeyALIXAEDNBUGQSS-XHEWXQBGSA-N
XLogP5.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol with MolForge

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Related Compounds

(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16-diol
CID 57357886
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide
CID 166965635
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162922801
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(5'R,6R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162674169
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CID 9349501
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CID 99564848
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CID 58361943
(5'R,6R,7S,9S,13S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 10223671
(16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 91746463

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol?
The IUPAC name of (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol (CID 163424572) is (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol.
What is the SMILES notation for (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol?
The canonical SMILES for (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol is C[C@@H]1CO[C@]23O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@]2(C)C3C1.
What is the InChIKey of (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol?
The InChIKey is ALIXAEDNBUGQSS-XHEWXQBGSA-N. The full InChI is InChI=1S/C27H42O3/c1-15-11-22-26(4)23-21(30-27(22,26)29-14-15)13-20-18-6-5-16-12-17(28)7-9-24(16,2)19(18)8-10-25(20,23)3/h15-23,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22?,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol?
(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol has a molecular weight of 414.63 g/mol, XLogP of 5.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol is sourced from PubChem (CID 163424572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).