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

C42H61NO3 — CID 163100535

IUPAC18-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
SMILESCC(C)CC1CCC2(C1)CC1Cc3ccc(O)cc3CC#CC3C4(CC5CCC(CO)C3(N)C5C(C)(C3CCCCC3)O4)C(C1)C2
InChIInChI=1S/C42H61NO3/c1-27(2)18-28-16-17-40(22-28)23-29-19-31-13-15-36(45)21-30(31)8-7-11-37-41(35(20-29)25-40)24-32-12-14-34(26-44)42(37,43)38(32)39(3,46-41)33-9-5-4-6-10-33/h13,15,21,27-29,32-35,37-38,44-45H,4-6,8-10,12,14,16-20,22-26,43H2,1-3H3
InChIKeyKVZUHSISJYFFPZ-UHFFFAOYSA-N
MW627.95 g/mol
LogP8.20
Rot. Bonds4

About 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

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 (PubChem CID 163100535) has the molecular formula C42H61NO3 and a molecular weight of 627.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID163100535
Molecular FormulaC42H61NO3
Molecular Weight627.95 g/mol
Exact Mass627.47
IUPAC Name18-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
SMILESCC(C)CC1CCC2(C1)CC1Cc3ccc(O)cc3CC#CC3C4(CC5CCC(CO)C3(N)C5C(C)(C3CCCCC3)O4)C(C1)C2
InChIInChI=1S/C42H61NO3/c1-27(2)18-28-16-17-40(22-28)23-29-19-31-13-15-36(45)21-30(31)8-7-11-37-41(35(20-29)25-40)24-32-12-14-34(26-44)42(37,43)38(32)39(3,46-41)33-9-5-4-6-10-33/h13,15,21,27-29,32-35,37-38,44-45H,4-6,8-10,12,14,16-20,22-26,43H2,1-3H3
InChIKeyKVZUHSISJYFFPZ-UHFFFAOYSA-N
XLogP8.20
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.95
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-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,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-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
CID 162972031
CID 162972031
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
(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
2-[(1S,4R,5S)-5-amino-1-[(3S,5R,7S,9S)-7-[(6-amino-3-pyridinyl)methyl]-3-(2-methylpropyl)spiro[4.5]decan-9-yl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163047988
4-[1-(4-hydroxyphenyl)-4-[1-(4-hydroxyphenyl)-3-(2-methylpropyl)cyclopentyl]cyclohexyl]phenol
CID 139952383
7-(hydroxymethyl)-4b-(methylamino)-5,6,7,8,8a,9-hexahydrofluoren-3-ol
CID 19106964
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1CCC2(C1)CC1Cc3ccc(O)cc3CC#CC3C4(CC5CCC(CO)C3(N)C5C(C)(C3CCCCC3)O4)C(C1)C2.
What is the InChIKey of 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?
The InChIKey is KVZUHSISJYFFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61NO3/c1-27(2)18-28-16-17-40(22-28)23-29-19-31-13-15-36(45)21-30(31)8-7-11-37-41(35(20-29)25-40)24-32-12-14-34(26-44)42(37,43)38(32)39(3,46-41)33-9-5-4-6-10-33/h13,15,21,27-29,32-35,37-38,44-45H,4-6,8-10,12,14,16-20,22-26,43H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 627.95 g/mol, XLogP of 8.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163100535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).