13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol

C45H67NO3 — CID 163161871

IUPAC13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol
SMILESCC1CCC2N(C1)CC1C3CC4C56CCCC4(CC(O)C5CC(O)CC6)C3CCC1C2(O)C1CCCC2(CCC(Cc3ccccc3)C2)C1
InChIInChI=1S/C45H67NO3/c1-29-10-13-41-45(49,32-9-5-16-42(25-32)19-14-31(24-42)21-30-7-3-2-4-8-30)37-12-11-36-34(35(37)28-46(41)27-29)23-40-43-17-6-18-44(36,40)26-39(48)38(43)22-33(47)15-20-43/h2-4,7-8,29,31-41,47-49H,5-6,9-28H2,1H3
InChIKeyRHHADEDURSFOJX-UHFFFAOYSA-N
MW670.04 g/mol
LogP8.41
Rot. Bonds3

About 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol

13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol (PubChem CID 163161871) has the molecular formula C45H67NO3 and a molecular weight of 670.04 g/mol. Its IUPAC name is 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol.

Molecular Properties

Compound Name13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol
PubChem CID163161871
Molecular FormulaC45H67NO3
Molecular Weight670.04 g/mol
Exact Mass669.51
IUPAC Name13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol
SMILESCC1CCC2N(C1)CC1C3CC4C56CCCC4(CC(O)C5CC(O)CC6)C3CCC1C2(O)C1CCCC2(CCC(Cc3ccccc3)C2)C1
InChIInChI=1S/C45H67NO3/c1-29-10-13-41-45(49,32-9-5-16-42(25-32)19-14-31(24-42)21-30-7-3-2-4-8-30)37-12-11-36-34(35(37)28-46(41)27-29)23-40-43-17-6-18-44(36,40)26-39(48)38(43)22-33(47)15-20-43/h2-4,7-8,29,31-41,47-49H,5-6,9-28H2,1H3
InChIKeyRHHADEDURSFOJX-UHFFFAOYSA-N
XLogP8.41
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.04
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol?
The IUPAC name of 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol (CID 163161871) is 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol.
What is the SMILES notation for 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol?
The canonical SMILES for 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol is CC1CCC2N(C1)CC1C3CC4C56CCCC4(CC(O)C5CC(O)CC6)C3CCC1C2(O)C1CCCC2(CCC(Cc3ccccc3)C2)C1.
What is the InChIKey of 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol?
The InChIKey is RHHADEDURSFOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67NO3/c1-29-10-13-41-45(49,32-9-5-16-42(25-32)19-14-31(24-42)21-30-7-3-2-4-8-30)37-12-11-36-34(35(37)28-46(41)27-29)23-40-43-17-6-18-44(36,40)26-39(48)38(43)22-33(47)15-20-43/h2-4,7-8,29,31-41,47-49H,5-6,9-28H2,1H3.
What are the key properties of 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol?
13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol has a molecular weight of 670.04 g/mol, XLogP of 8.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol is sourced from PubChem (CID 163161871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).