(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

C33H45NO2 — CID 162826273

IUPAC(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
SMILESC[C@@]1(C2CCCC2)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1
InChIInChI=1S/C33H45NO2/c1-31(25-8-2-3-9-25)28-13-16-33(36-31)26-18-22(20-32(21-26)14-4-5-15-32)17-24-11-12-27(35)19-23(24)7-6-10-29(33)30(28)34/h11-12,19,22,25-26,28-30,35H,2-5,7-9,13-18,20-21,34H2,1H3/t22-,26-,28+,29-,30+,31+,33-/m1/s1
InChIKeyDOHSLMLQLFNDJZ-QEJOTNPZSA-N
MW487.73 g/mol
LogP6.54
Rot. Bonds1

About (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

(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 (PubChem CID 162826273) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162826273
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name(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
SMILESC[C@@]1(C2CCCC2)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1
InChIInChI=1S/C33H45NO2/c1-31(25-8-2-3-9-25)28-13-16-33(36-31)26-18-22(20-32(21-26)14-4-5-15-32)17-24-11-12-27(35)19-23(24)7-6-10-29(33)30(28)34/h11-12,19,22,25-26,28-30,35H,2-5,7-9,13-18,20-21,34H2,1H3/t22-,26-,28+,29-,30+,31+,33-/m1/s1
InChIKeyDOHSLMLQLFNDJZ-QEJOTNPZSA-N
XLogP6.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
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
CID 162972031
CID 162972031
(1R,9R,15R)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 71577923
3,3-dimethylspiro[4H-isochromene-1,4'-tricyclo[4.3.1.13,8]undecane]-7-ol
CID 102330681
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
1-methyl-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880322
(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 59745526
[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163175643
1-ethyl-11,12,12-trimethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126635647

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(C2CCCC2)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1.
What is the InChIKey of (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?
The InChIKey is DOHSLMLQLFNDJZ-QEJOTNPZSA-N. The full InChI is InChI=1S/C33H45NO2/c1-31(25-8-2-3-9-25)28-13-16-33(36-31)26-18-22(20-32(21-26)14-4-5-15-32)17-24-11-12-27(35)19-23(24)7-6-10-29(33)30(28)34/h11-12,19,22,25-26,28-30,35H,2-5,7-9,13-18,20-21,34H2,1H3/t22-,26-,28+,29-,30+,31+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.73 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162826273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).