(3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C28H47N5O7 — CID 44575687

IUPAC(3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C28H47N5O7/c1-9-19-26(37)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-13-12-22(34)40-21(15-16(2)3)27(38)33-14-10-11-20(33)25(36)30-19/h16-21,23H,9-15H2,1-8H3,(H,29,35)(H,30,36)/t18-,19-,20-,21+,23-/m0/s1
InChIKeyUXKXVPJYJKKZAL-XANJAXJYSA-N
MW565.71 g/mol
LogP0.68
Rot. Bonds4

About (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 44575687) has the molecular formula C28H47N5O7 and a molecular weight of 565.71 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

Compound Name(3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID44575687
Molecular FormulaC28H47N5O7
Molecular Weight565.71 g/mol
Exact Mass565.35
IUPAC Name(3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C28H47N5O7/c1-9-19-26(37)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-13-12-22(34)40-21(15-16(2)3)27(38)33-14-10-11-20(33)25(36)30-19/h16-21,23H,9-15H2,1-8H3,(H,29,35)(H,30,36)/t18-,19-,20-,21+,23-/m0/s1
InChIKeyUXKXVPJYJKKZAL-XANJAXJYSA-N
XLogP0.68
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The IUPAC name of (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 44575687) is (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.
What is the SMILES notation for (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The canonical SMILES for (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The InChIKey is UXKXVPJYJKKZAL-XANJAXJYSA-N. The full InChI is InChI=1S/C28H47N5O7/c1-9-19-26(37)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-13-12-22(34)40-21(15-16(2)3)27(38)33-14-10-11-20(33)25(36)30-19/h16-21,23H,9-15H2,1-8H3,(H,29,35)(H,30,36)/t18-,19-,20-,21+,23-/m0/s1.
What are the key properties of (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
(3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 565.71 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 44575687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).