(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]

C27H42NO+ — CID 11876117

IUPAC(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]
SMILESC[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/t17-,18+,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyOYNIUJOJEWHJPN-VGIWDKIDSA-O
MW396.64 g/mol
LogP5.07
Rot. Bonds

About (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]

(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium] (PubChem CID 11876117) has the molecular formula C27H42NO+ and a molecular weight of 396.64 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium].

Molecular Properties

Compound Name(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]
PubChem CID11876117
Molecular FormulaC27H42NO+
Molecular Weight396.64 g/mol
Exact Mass396.33
IUPAC Name(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]
SMILESC[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/t17-,18+,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyOYNIUJOJEWHJPN-VGIWDKIDSA-O
XLogP5.07
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium] with MolForge

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Related Compounds

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]
CID 11876121
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
CID 163067527
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol
CID 154586083
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174278409
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
[(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89060069
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
CID 3083608
(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
CID 23265642
(NE)-N-[(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 20845759
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]?
The IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium] (CID 11876117) is (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium].
What is the SMILES notation for (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]?
The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium] is C[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]?
The InChIKey is OYNIUJOJEWHJPN-VGIWDKIDSA-O. The full InChI is InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/t17-,18+,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]?
(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium] has a molecular weight of 396.64 g/mol, XLogP of 5.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5'R,6R,7S,8R,9S,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium] is sourced from PubChem (CID 11876117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).