(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione

C40H63NO7S — CID 58311016

IUPAC(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H63NO7S/c1-38(2,3)49(47,48)26-40(19-13-10-14-20-40)24-30(42)22-29-16-12-9-7-6-8-11-15-28(36(45)33(44)21-27-17-18-27)23-32(43)35-34-31(39(34,4)5)25-41(35)37(29)46/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyDBWTWRWKSPZDOL-AIQDRPMTSA-N
MW702.01 g/mol
LogP7.25
Rot. Bonds10

About (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione

(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (PubChem CID 58311016) has the molecular formula C40H63NO7S and a molecular weight of 702.01 g/mol. Its IUPAC name is (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione.

Molecular Properties

Compound Name(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
PubChem CID58311016
Molecular FormulaC40H63NO7S
Molecular Weight702.01 g/mol
Exact Mass701.43
IUPAC Name(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H63NO7S/c1-38(2,3)49(47,48)26-40(19-13-10-14-20-40)24-30(42)22-29-16-12-9-7-6-8-11-15-28(36(45)33(44)21-27-17-18-27)23-32(43)35-34-31(39(34,4)5)25-41(35)37(29)46/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyDBWTWRWKSPZDOL-AIQDRPMTSA-N
XLogP7.25
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.01
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?
The IUPAC name of (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (CID 58311016) is (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione.
What is the SMILES notation for (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?
The canonical SMILES for (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?
The InChIKey is DBWTWRWKSPZDOL-AIQDRPMTSA-N. The full InChI is InChI=1S/C40H63NO7S/c1-38(2,3)49(47,48)26-40(19-13-10-14-20-40)24-30(42)22-29-16-12-9-7-6-8-11-15-28(36(45)33(44)21-27-17-18-27)23-32(43)35-34-31(39(34,4)5)25-41(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 (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?
(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione has a molecular weight of 702.01 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is sourced from PubChem (CID 58311016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).