(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

C33H50S — CID 102498204

IUPAC(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Sc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H50S/c1-22(2)10-9-11-23(3)27-14-15-28-26-20-30(34-25-12-7-6-8-13-25)33-21-24(33)16-19-32(33,5)29(26)17-18-31(27,28)4/h6-8,12-13,22-24,26-30H,9-11,14-21H2,1-5H3/t23-,24-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyTUFVKHSHEXMHRO-RKWCTXIWSA-N
MW478.83 g/mol
LogP9.88
Rot. Bonds7

About (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 102498204) has the molecular formula C33H50S and a molecular weight of 478.83 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
PubChem CID102498204
Molecular FormulaC33H50S
Molecular Weight478.83 g/mol
Exact Mass478.36
IUPAC Name(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Sc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H50S/c1-22(2)10-9-11-23(3)27-14-15-28-26-20-30(34-25-12-7-6-8-13-25)33-21-24(33)16-19-32(33,5)29(26)17-18-31(27,28)4/h6-8,12-13,22-24,26-30H,9-11,14-21H2,1-5H3/t23-,24-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyTUFVKHSHEXMHRO-RKWCTXIWSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane with MolForge

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Related Compounds

(1S,2R,5R,7R,8S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 92526652
[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 99576921
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 5044580
[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
CID 99577180
[(1S,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-iodoacetate
CID 125031255
[(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 125030923
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
CID 4126020
1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide
CID 155514735
6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine
CID 102206567
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066
2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine
CID 169312491
(4R)-4-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentan-1-ol
CID 22841273

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The IUPAC name of (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 102498204) is (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.
What is the SMILES notation for (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The canonical SMILES for (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Sc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The InChIKey is TUFVKHSHEXMHRO-RKWCTXIWSA-N. The full InChI is InChI=1S/C33H50S/c1-22(2)10-9-11-23(3)27-14-15-28-26-20-30(34-25-12-7-6-8-13-25)33-21-24(33)16-19-32(33,5)29(26)17-18-31(27,28)4/h6-8,12-13,22-24,26-30H,9-11,14-21H2,1-5H3/t23-,24-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 478.83 g/mol, XLogP of 9.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 102498204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).