18-amino-24-cyclohexyl-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

C38H53NO3 — CID 162824635

IUPAC18-amino-24-cyclohexyl-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
SMILESCC1(C2CCCCC2)OC23CC4CCC(CO)C(N)(C41)C2C#CCc1cc(O)ccc1CC1CC3CC2(CCCC2)C1
InChIInChI=1S/C38H53NO3/c1-35(29-9-3-2-4-10-29)34-28-12-14-30(24-40)38(34,39)33-11-7-8-26-20-32(41)15-13-27(26)18-25-19-31(37(33,22-28)42-35)23-36(21-25)16-5-6-17-36/h13,15,20,25,28-31,33-34,40-41H,2-6,8-10,12,14,16-19,21-24,39H2,1H3
InChIKeyHPBHOTJBONENAX-UHFFFAOYSA-N
MW571.85 g/mol
LogP6.93
Rot. Bonds2

About 18-amino-24-cyclohexyl-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

18-amino-24-cyclohexyl-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 162824635) has the molecular formula C38H53NO3 and a molecular weight of 571.85 g/mol. Its IUPAC name is 18-amino-24-cyclohexyl-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 Name18-amino-24-cyclohexyl-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 CID162824635
Molecular FormulaC38H53NO3
Molecular Weight571.85 g/mol
Exact Mass571.40
IUPAC Name18-amino-24-cyclohexyl-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
SMILESCC1(C2CCCCC2)OC23CC4CCC(CO)C(N)(C41)C2C#CCc1cc(O)ccc1CC1CC3CC2(CCCC2)C1
InChIInChI=1S/C38H53NO3/c1-35(29-9-3-2-4-10-29)34-28-12-14-30(24-40)38(34,39)33-11-7-8-26-20-32(41)15-13-27(26)18-25-19-31(37(33,22-28)42-35)23-36(21-25)16-5-6-17-36/h13,15,20,25,28-31,33-34,40-41H,2-6,8-10,12,14,16-19,21-24,39H2,1H3
InChIKeyHPBHOTJBONENAX-UHFFFAOYSA-N
XLogP6.93
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 56.93
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-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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Frequently Asked Questions

What is the IUPAC name of 18-amino-24-cyclohexyl-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 18-amino-24-cyclohexyl-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 162824635) is 18-amino-24-cyclohexyl-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 18-amino-24-cyclohexyl-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 18-amino-24-cyclohexyl-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 CC1(C2CCCCC2)OC23CC4CCC(CO)C(N)(C41)C2C#CCc1cc(O)ccc1CC1CC3CC2(CCCC2)C1.
What is the InChIKey of 18-amino-24-cyclohexyl-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 HPBHOTJBONENAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO3/c1-35(29-9-3-2-4-10-29)34-28-12-14-30(24-40)38(34,39)33-11-7-8-26-20-32(41)15-13-27(26)18-25-19-31(37(33,22-28)42-35)23-36(21-25)16-5-6-17-36/h13,15,20,25,28-31,33-34,40-41H,2-6,8-10,12,14,16-19,21-24,39H2,1H3.
What are the key properties of 18-amino-24-cyclohexyl-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?
18-amino-24-cyclohexyl-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 571.85 g/mol, XLogP of 6.93, 2 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-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 162824635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).