(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol

C27H44O5 — CID 162923583

IUPAC(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/s1
InChIKeyFYRLHXNMINIDCB-ZLCYJGQGSA-N
MW448.64 g/mol
LogP3.74
Rot. Bonds

About (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol

(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol (PubChem CID 162923583) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol.

Molecular Properties

Compound Name(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
PubChem CID162923583
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/s1
InChIKeyFYRLHXNMINIDCB-ZLCYJGQGSA-N
XLogP3.74
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117
(1R,2R,4R,5'S,6R,7S,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 162984357
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
[(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate
CID 162980832
(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
CID 155486513
(1S,2R,4S,5'R,6R,7S,8R,9S,11R,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11,15,16-triol
CID 163002597
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol?
The IUPAC name of (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol (CID 162923583) is (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol.
What is the SMILES notation for (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol?
The canonical SMILES for (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol?
The InChIKey is FYRLHXNMINIDCB-ZLCYJGQGSA-N. The full InChI is InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/s1.
What are the key properties of (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol?
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol has a molecular weight of 448.64 g/mol, XLogP of 3.74, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol is sourced from PubChem (CID 162923583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).