(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol

C28H42O3S — CID 170251878

IUPAC(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
SMILESCC[C@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)CS(=O)(=O)c5ccccc5)CC[C@H]4[C@@H]3CC21C
InChIInChI=1S/C28H42O3S/c1-5-28(29)16-14-25-21-13-15-26(3)23(11-12-24(26)22(21)17-27(25,28)4)19(2)18-32(30,31)20-9-7-6-8-10-20/h6-10,19,21-25,29H,5,11-18H2,1-4H3/t19-,21?,22-,23-,24+,25-,26-,27?,28+/m1/s1
InChIKeyDDMOXHSZDYWGFI-ULMHFVGZSA-N
MW458.71 g/mol
LogP6.12
Rot. Bonds5

About (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol

(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol (PubChem CID 170251878) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol.

Molecular Properties

Compound Name(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
PubChem CID170251878
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
SMILESCC[C@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)CS(=O)(=O)c5ccccc5)CC[C@H]4[C@@H]3CC21C
InChIInChI=1S/C28H42O3S/c1-5-28(29)16-14-25-21-13-15-26(3)23(11-12-24(26)22(21)17-27(25,28)4)19(2)18-32(30,31)20-9-7-6-8-10-20/h6-10,19,21-25,29H,5,11-18H2,1-4H3/t19-,21?,22-,23-,24+,25-,26-,27?,28+/m1/s1
InChIKeyDDMOXHSZDYWGFI-ULMHFVGZSA-N
XLogP6.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
The IUPAC name of (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol (CID 170251878) is (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol.
What is the SMILES notation for (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
The canonical SMILES for (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol is CC[C@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)CS(=O)(=O)c5ccccc5)CC[C@H]4[C@@H]3CC21C.
What is the InChIKey of (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
The InChIKey is DDMOXHSZDYWGFI-ULMHFVGZSA-N. The full InChI is InChI=1S/C28H42O3S/c1-5-28(29)16-14-25-21-13-15-26(3)23(11-12-24(26)22(21)17-27(25,28)4)19(2)18-32(30,31)20-9-7-6-8-10-20/h6-10,19,21-25,29H,5,11-18H2,1-4H3/t19-,21?,22-,23-,24+,25-,26-,27?,28+/m1/s1.
What are the key properties of (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol has a molecular weight of 458.71 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol is sourced from PubChem (CID 170251878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).