(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol

C28H46O4 — CID 163332149

IUPAC(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
SMILESCC1CC[C@@]2(OC1)OC1CC3C4CC(C)[C@@]5(O)CC(O)CC[C@]5(C)C4CC[C@]3(C)C1C2C
InChIInChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26+,27-,28+/m0/s1
InChIKeyKEOLCBLQBIWDBI-RUTHCTLYSA-N
MW446.67 g/mol
LogP5.15
Rot. Bonds

About (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol

(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol (PubChem CID 163332149) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol.

Molecular Properties

Compound Name(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
PubChem CID163332149
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
SMILESCC1CC[C@@]2(OC1)OC1CC3C4CC(C)[C@@]5(O)CC(O)CC[C@]5(C)C4CC[C@]3(C)C1C2C
InChIInChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26+,27-,28+/m0/s1
InChIKeyKEOLCBLQBIWDBI-RUTHCTLYSA-N
XLogP5.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol with MolForge

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Related Compounds

(1R,2R,4R,5'S,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910140
(1R,2R,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910139
(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
[(1R,2R,4R,5'S,6R,7R,8S,9S,12R,13R,16S,18R,19S)-19-acetyloxy-18-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125033307
(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
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol?
The IUPAC name of (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol (CID 163332149) is (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol.
What is the SMILES notation for (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol?
The canonical SMILES for (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol is CC1CC[C@@]2(OC1)OC1CC3C4CC(C)[C@@]5(O)CC(O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.
What is the InChIKey of (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol?
The InChIKey is KEOLCBLQBIWDBI-RUTHCTLYSA-N. The full InChI is InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,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 (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol?
(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol has a molecular weight of 446.67 g/mol, XLogP of 5.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol is sourced from PubChem (CID 163332149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).