8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]

C49H84 — CID 168816781

IUPAC8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]
SMILESCCC(CC)C1CC2(CC(C(CC)CC)C1C)C1CCC3C(CC(C)(C)C)CCCC3C1C1C3CC4C5CCCCC5CCC4C3CCC12
InChIInChI=1S/C49H84/c1-9-31(10-2)42-28-49(29-43(30(42)5)32(11-3)12-4)44-24-22-36-34(27-48(6,7)8)17-15-19-39(36)46(44)47-41-26-40-35-18-14-13-16-33(35)20-21-37(40)38(41)23-25-45(47)49/h30-47H,9-29H2,1-8H3
InChIKeyXAEASFFYPJYIHP-UHFFFAOYSA-N
MW673.21 g/mol
LogP14.51
Rot. Bonds7

About 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]

8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane] (PubChem CID 168816781) has the molecular formula C49H84 and a molecular weight of 673.21 g/mol. Its IUPAC name is 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane].

Molecular Properties

Compound Name8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]
PubChem CID168816781
Molecular FormulaC49H84
Molecular Weight673.21 g/mol
Exact Mass672.66
IUPAC Name8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]
SMILESCCC(CC)C1CC2(CC(C(CC)CC)C1C)C1CCC3C(CC(C)(C)C)CCCC3C1C1C3CC4C5CCCCC5CCC4C3CCC12
InChIInChI=1S/C49H84/c1-9-31(10-2)42-28-49(29-43(30(42)5)32(11-3)12-4)44-24-22-36-34(27-48(6,7)8)17-15-19-39(36)46(44)47-41-26-40-35-18-14-13-16-33(35)20-21-37(40)38(41)23-25-45(47)49/h30-47H,9-29H2,1-8H3
InChIKeyXAEASFFYPJYIHP-UHFFFAOYSA-N
XLogP14.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]
CID 168816850
3,5-bis(3-methylpentan-3-yl)-20'-propan-2-ylspiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.021,26]octacosane]
CID 168816571
13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]
CID 168816965
22'-tert-butyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.020,25]octacosane]
CID 168817062
3,5-di(pentan-3-yl)-2,10'-di(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]
CID 168816886
ethane;9-[2-(3-ethyl-2-methyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydro-1H-cyclopropa[a]naphthalen-5-yl)cyclopentyl]-10-[4-(2-propylcyclopentyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 144658943
3,5-di(pentan-3-yl)-2,10'-di(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
CID 168816620
(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 91056108
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 143673160
9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 140778080
3,5,14',14'-tetramethylspiro[cyclohexane-1,9'-hexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosane]
CID 168816364

Frequently Asked Questions

What is the IUPAC name of 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]?
The IUPAC name of 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane] (CID 168816781) is 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane].
What is the SMILES notation for 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]?
The canonical SMILES for 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane] is CCC(CC)C1CC2(CC(C(CC)CC)C1C)C1CCC3C(CC(C)(C)C)CCCC3C1C1C3CC4C5CCCCC5CCC4C3CCC12.
What is the InChIKey of 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]?
The InChIKey is XAEASFFYPJYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84/c1-9-31(10-2)42-28-49(29-43(30(42)5)32(11-3)12-4)44-24-22-36-34(27-48(6,7)8)17-15-19-39(36)46(44)47-41-26-40-35-18-14-13-16-33(35)20-21-37(40)38(41)23-25-45(47)49/h30-47H,9-29H2,1-8H3.
What are the key properties of 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]?
8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane] has a molecular weight of 673.21 g/mol, XLogP of 14.51, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane] is sourced from PubChem (CID 168816781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).