(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C40H63NO8S — CID 58311051

IUPAC(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCOC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H63NO8S/c1-38(2,3)50(47,48)26-40(17-11-9-12-18-40)23-30(42)21-29-25-49-19-13-8-6-7-10-14-28(36(45)33(44)20-27-15-16-27)22-32(43)35-34-31(39(34,4)5)24-41(35)37(29)46/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29+,31+,34+,35-/m1/s1
InChIKeyGESXJCYXTZWQIB-FNKCWFRRSA-N
MW718.01 g/mol
LogP6.48
Rot. Bonds10

About (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311051) has the molecular formula C40H63NO8S and a molecular weight of 718.01 g/mol. Its IUPAC name is (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311051
Molecular FormulaC40H63NO8S
Molecular Weight718.01 g/mol
Exact Mass717.43
IUPAC Name(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCOC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H63NO8S/c1-38(2,3)50(47,48)26-40(17-11-9-12-18-40)23-30(42)21-29-25-49-19-13-8-6-7-10-14-28(36(45)33(44)20-27-15-16-27)22-32(43)35-34-31(39(34,4)5)24-41(35)37(29)46/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29+,31+,34+,35-/m1/s1
InChIKeyGESXJCYXTZWQIB-FNKCWFRRSA-N
XLogP6.48
TPSA131.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.01
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311051) is (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCOC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is GESXJCYXTZWQIB-FNKCWFRRSA-N. The full InChI is InChI=1S/C40H63NO8S/c1-38(2,3)50(47,48)26-40(17-11-9-12-18-40)23-30(42)21-29-25-49-19-13-8-6-7-10-14-28(36(45)33(44)20-27-15-16-27)22-32(43)35-34-31(39(34,4)5)24-41(35)37(29)46/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29+,31+,34+,35-/m1/s1.
What are the key properties of (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 718.01 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).