(1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol

C27H44O5 — CID 162954559

IUPAC(1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol
SMILESC[C@H]1CO[C@@]2(O[C@H]3C[C@@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)[C@H](O)C1
InChIInChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,25-,26+,27+/m1/s1
InChIKeyGDFVLFBHNREYBP-WYZMWODYSA-N
MW448.64 g/mol
LogP3.74
Rot. Bonds

About (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol

(1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol (PubChem CID 162954559) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol.

Molecular Properties

Compound Name(1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol
PubChem CID162954559
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol
SMILESC[C@H]1CO[C@@]2(O[C@H]3C[C@@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)[C@H](O)C1
InChIInChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,25-,26+,27+/m1/s1
InChIKeyGDFVLFBHNREYBP-WYZMWODYSA-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,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol 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
(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
(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
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol?
The IUPAC name of (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol (CID 162954559) is (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol.
What is the SMILES notation for (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol?
The canonical SMILES for (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol is C[C@H]1CO[C@@]2(O[C@H]3C[C@@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)[C@H](O)C1.
What is the InChIKey of (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol?
The InChIKey is GDFVLFBHNREYBP-WYZMWODYSA-N. The full InChI is InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,25-,26+,27+/m1/s1.
What are the key properties of (1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol?
(1R,2R,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',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,3'R,4S,5'R,6S,7R,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol is sourced from PubChem (CID 162954559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).