(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

C37H51NO3 — CID 162833164

IUPAC(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
SMILESC[C@]1(C2CCCC2)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]2C#CCc2cc(O)ccc2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@H]41
InChIInChI=1S/C37H51NO3/c1-34(28-8-2-3-9-28)33-27-11-13-29(23-39)37(33,38)32-10-6-7-25-19-31(40)14-12-26(25)17-24-18-30(36(32,21-27)41-34)22-35(20-24)15-4-5-16-35/h12,14,19,24,27-30,32-33,39-40H,2-5,7-9,11,13,15-18,20-23,38H2,1H3/t24-,27-,29-,30-,32+,33-,34-,36-,37-/m1/s1
InChIKeyUOPUVCMDFNVBCE-BJVSGDJISA-N
MW557.82 g/mol
LogP6.54
Rot. Bonds2

About (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (PubChem CID 162833164) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.

Molecular Properties

Compound Name(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
PubChem CID162833164
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
SMILESC[C@]1(C2CCCC2)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]2C#CCc2cc(O)ccc2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@H]41
InChIInChI=1S/C37H51NO3/c1-34(28-8-2-3-9-28)33-27-11-13-29(23-39)37(33,38)32-10-6-7-25-19-31(40)14-12-26(25)17-24-18-30(36(32,21-27)41-34)22-35(20-24)15-4-5-16-35/h12,14,19,24,27-30,32-33,39-40H,2-5,7-9,11,13,15-18,20-23,38H2,1H3/t24-,27-,29-,30-,32+,33-,34-,36-,37-/m1/s1
InChIKeyUOPUVCMDFNVBCE-BJVSGDJISA-N
XLogP6.54
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol with MolForge

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Related Compounds

18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methyl-3'-(2-methylpropyl)spiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 163100535
(1R,2R,6R,17R,18S,19S,20S)-18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162826273
18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162826271
CID 162972031
CID 162972031
18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol
CID 163098343
18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162831532
18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 163083357
[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium
CID 163154466
(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 163097103
1-ethyl-11,12,12-trimethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126635647
(1R,9R,15R)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 71577923
(1R,15S)-15-(dimethylamino)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol
CID 70637689

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The IUPAC name of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (CID 162833164) is (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.
What is the SMILES notation for (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The canonical SMILES for (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is C[C@]1(C2CCCC2)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]2C#CCc2cc(O)ccc2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@H]41.
What is the InChIKey of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The InChIKey is UOPUVCMDFNVBCE-BJVSGDJISA-N. The full InChI is InChI=1S/C37H51NO3/c1-34(28-8-2-3-9-28)33-27-11-13-29(23-39)37(33,38)32-10-6-7-25-19-31(40)14-12-26(25)17-24-18-30(36(32,21-27)41-34)22-35(20-24)15-4-5-16-35/h12,14,19,24,27-30,32-33,39-40H,2-5,7-9,11,13,15-18,20-23,38H2,1H3/t24-,27-,29-,30-,32+,33-,34-,36-,37-/m1/s1.
What are the key properties of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol has a molecular weight of 557.82 g/mol, XLogP of 6.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is sourced from PubChem (CID 162833164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).