(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol

C28H46O3 — CID 58793746

IUPAC(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(C)CC[C@]5(C)C4CC(O)[C@]3(C)C1C2C
InChIInChI=1S/C28H46O3/c1-16-8-10-26(4)19(12-16)6-7-20-21(26)14-24(29)27(5)22(20)13-23-25(27)18(3)28(31-23)11-9-17(2)15-30-28/h16-25,29H,6-15H2,1-5H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+,28?/m0/s1
InChIKeyUXJRYOHJPMQMDS-YLIAFWPRSA-N
MW430.67 g/mol
LogP6.04
Rot. Bonds

About (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol

(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol (PubChem CID 58793746) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol.

Molecular Properties

Compound Name(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
PubChem CID58793746
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(C)CC[C@]5(C)C4CC(O)[C@]3(C)C1C2C
InChIInChI=1S/C28H46O3/c1-16-8-10-26(4)19(12-16)6-7-20-21(26)14-24(29)27(5)22(20)13-23-25(27)18(3)28(31-23)11-9-17(2)15-30-28/h16-25,29H,6-15H2,1-5H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+,28?/m0/s1
InChIKeyUXJRYOHJPMQMDS-YLIAFWPRSA-N
XLogP6.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol with MolForge

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Related Compounds

(1S,2R,4S,5'R,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926933
(1R,2R,4S,5'S,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926938
(1R,2S,4S,5'S,6R,7S,8R,9S,10S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
CID 99600373
(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
CID 71088901
(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
(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,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
(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
(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
(1R,2S,4S,5'R,6R,7S,8R,9S,12R,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 9349501
(1R,2S,4R,5'S,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 99564848
(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

Frequently Asked Questions

What is the IUPAC name of (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol?
The IUPAC name of (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol (CID 58793746) is (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol.
What is the SMILES notation for (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol?
The canonical SMILES for (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol is CC1CCC2(OC1)OC1CC3C4CCC5CC(C)CC[C@]5(C)C4CC(O)[C@]3(C)C1C2C.
What is the InChIKey of (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol?
The InChIKey is UXJRYOHJPMQMDS-YLIAFWPRSA-N. The full InChI is InChI=1S/C28H46O3/c1-16-8-10-26(4)19(12-16)6-7-20-21(26)14-24(29)27(5)22(20)13-23-25(27)18(3)28(31-23)11-9-17(2)15-30-28/h16-25,29H,6-15H2,1-5H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+,28?/m0/s1.
What are the key properties of (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol?
(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol has a molecular weight of 430.67 g/mol, XLogP of 6.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol is sourced from PubChem (CID 58793746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).