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

C26H43NOS — CID 143834250

IUPAC(4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine
SMILESCC1CC[C@]2(O[C@H]3CC4C5CCC6CC(N)CCC6(C)C5CCC4(C)[C@H]3[C@@H]2C)S1
InChIInChI=1S/C26H43NOS/c1-15-7-12-26(29-15)16(2)23-22(28-26)14-21-19-6-5-17-13-18(27)8-10-24(17,3)20(19)9-11-25(21,23)4/h15-23H,5-14,27H2,1-4H3/t15?,16-,17?,18?,19?,20?,21?,22-,23-,24?,25?,26-/m0/s1
InChIKeyUOYGYDMZIFAOFG-ZCIVQXFTSA-N
MW417.70 g/mol
LogP6.23
Rot. Bonds

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

(4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine (PubChem CID 143834250) has the molecular formula C26H43NOS and a molecular weight of 417.70 g/mol. Its IUPAC name is (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine.

Molecular Properties

Compound Name(4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine
PubChem CID143834250
Molecular FormulaC26H43NOS
Molecular Weight417.70 g/mol
Exact Mass417.31
IUPAC Name(4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine
SMILESCC1CC[C@]2(O[C@H]3CC4C5CCC6CC(N)CCC6(C)C5CCC4(C)[C@H]3[C@@H]2C)S1
InChIInChI=1S/C26H43NOS/c1-15-7-12-26(29-15)16(2)23-22(28-26)14-21-19-6-5-17-13-18(27)8-10-24(17,3)20(19)9-11-25(21,23)4/h15-23H,5-14,27H2,1-4H3/t15?,16-,17?,18?,19?,20?,21?,22-,23-,24?,25?,26-/m0/s1
InChIKeyUOYGYDMZIFAOFG-ZCIVQXFTSA-N
XLogP6.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
CID 90675776
(1S,2S,4S,5'S,6S,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'-piperidine]-16-amine
CID 162896229
(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
(7R,10R,14R,16R,20S,22R,24S)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol
CID 22297916
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176807201
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176806727
(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]
CID 155381837
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
(1R,2S,4S,5'S,6R,7S,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-amine;2-[(1R,2S,4S,5'S,6R,7S,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-yl]isoindole-1,3-dione
CID 163965608
cyclohexanamine;1-cyclohexyl-3-[(1R,2S,4S,5'S,6R,7S,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-yl]urea;molecular iodine;(1R,2S,4S,5'S,6R,7S,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-amine
CID 158836679
(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 (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine?
The IUPAC name of (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine (CID 143834250) is (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine.
What is the SMILES notation for (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine?
The canonical SMILES for (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine is CC1CC[C@]2(O[C@H]3CC4C5CCC6CC(N)CCC6(C)C5CCC4(C)[C@H]3[C@@H]2C)S1.
What is the InChIKey of (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine?
The InChIKey is UOYGYDMZIFAOFG-ZCIVQXFTSA-N. The full InChI is InChI=1S/C26H43NOS/c1-15-7-12-26(29-15)16(2)23-22(28-26)14-21-19-6-5-17-13-18(27)8-10-24(17,3)20(19)9-11-25(21,23)4/h15-23H,5-14,27H2,1-4H3/t15?,16-,17?,18?,19?,20?,21?,22-,23-,24?,25?,26-/m0/s1.
What are the key properties of (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine?
(4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine has a molecular weight of 417.70 g/mol, XLogP of 6.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,8R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-thiolane]-16-amine is sourced from PubChem (CID 143834250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).