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

C27H45NO2 — CID 70992032

IUPAC(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CCC5C[C@@H](N)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H45NO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15,28H2,1-4H3/t16-,17+,18?,19+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1
InChIKeyBADUKLRFTFBRSD-MUHINXIFSA-N
MW415.66 g/mol
LogP5.76
Rot. Bonds

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

(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine (PubChem CID 70992032) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine.

Molecular Properties

Compound Name(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine
PubChem CID70992032
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CCC5C[C@@H](N)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H45NO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15,28H2,1-4H3/t16-,17+,18?,19+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1
InChIKeyBADUKLRFTFBRSD-MUHINXIFSA-N
XLogP5.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(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
(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'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
CID 46946758
(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
(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 58361943
(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
(1R,2S,4S,5'R,6R,7R,8R,9S,12S,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 10788085

Frequently Asked Questions

What is the IUPAC name of (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine?
The IUPAC name of (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine (CID 70992032) is (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine.
What is the SMILES notation for (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine?
The canonical SMILES for (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine is C[C@@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CCC5C[C@@H](N)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine?
The InChIKey is BADUKLRFTFBRSD-MUHINXIFSA-N. The full InChI is InChI=1S/C27H45NO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15,28H2,1-4H3/t16-,17+,18?,19+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine?
(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine has a molecular weight of 415.66 g/mol, XLogP of 5.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine is sourced from PubChem (CID 70992032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).