(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]

C30H51NO2 — CID 59766543

IUPAC(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
SMILESCC1CC[C@@]2(NC1)OC1CC3C4CCC5C[C@@H](OC(C)C)CC[C@]5(C)C4CC[C@]3(C)C1C2C
InChIInChI=1S/C30H51NO2/c1-18(2)32-22-10-12-28(5)21(15-22)7-8-23-24(28)11-13-29(6)25(23)16-26-27(29)20(4)30(33-26)14-9-19(3)17-31-30/h18-27,31H,7-17H2,1-6H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28-,29-,30+/m0/s1
InChIKeyGDNKTJGZRQEPNP-NRLUCXGFSA-N
MW457.74 g/mol
LogP6.80
Rot. Bonds2

About (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]

(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine] (PubChem CID 59766543) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine].

Molecular Properties

Compound Name(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
PubChem CID59766543
Molecular FormulaC30H51NO2
Molecular Weight457.74 g/mol
Exact Mass457.39
IUPAC Name(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
SMILESCC1CC[C@@]2(NC1)OC1CC3C4CCC5C[C@@H](OC(C)C)CC[C@]5(C)C4CC[C@]3(C)C1C2C
InChIInChI=1S/C30H51NO2/c1-18(2)32-22-10-12-28(5)21(15-22)7-8-23-24(28)11-13-29(6)25(23)16-26-27(29)20(4)30(33-26)14-9-19(3)17-31-30/h18-27,31H,7-17H2,1-6H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28-,29-,30+/m0/s1
InChIKeyGDNKTJGZRQEPNP-NRLUCXGFSA-N
XLogP6.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine] with MolForge

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Related Compounds

(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
(1S,2R,4R,5'R,6R,7R,8S,9R,12R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 154828115
(1R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 5321368
(1R,2R,4R,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 125036664
(1R,2S,4S,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'-piperidine]-16-ol
CID 6713949
(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
N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide
CID 76517197
2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 162994592
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
CID 76516796
(1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol
CID 162818568

Frequently Asked Questions

What is the IUPAC name of (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]?
The IUPAC name of (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine] (CID 59766543) is (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine].
What is the SMILES notation for (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]?
The canonical SMILES for (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine] is CC1CC[C@@]2(NC1)OC1CC3C4CCC5C[C@@H](OC(C)C)CC[C@]5(C)C4CC[C@]3(C)C1C2C.
What is the InChIKey of (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]?
The InChIKey is GDNKTJGZRQEPNP-NRLUCXGFSA-N. The full InChI is InChI=1S/C30H51NO2/c1-18(2)32-22-10-12-28(5)21(15-22)7-8-23-24(28)11-13-29(6)25(23)16-26-27(29)20(4)30(33-26)14-9-19(3)17-31-30/h18-27,31H,7-17H2,1-6H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28-,29-,30+/m0/s1.
What are the key properties of (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]?
(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine] has a molecular weight of 457.74 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine] is sourced from PubChem (CID 59766543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).