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

C28H45N5O8 — CID 15927456

IUPAC(3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CO2)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C28H45N5O8/c1-15(2)22-27(38)32(7)23(16(3)4)28(39)31(6)17(5)24(35)29-11-10-21(34)41-20(13-18-14-40-18)26(37)33-12-8-9-19(33)25(36)30-22/h15-20,22-23H,8-14H2,1-7H3,(H,29,35)(H,30,36)/t17-,18?,19-,20+,22-,23-/m0/s1
InChIKeyNTROAGWHLVLIFR-KJNWBQRZSA-N
MW579.70 g/mol
LogP-0.33
Rot. Bonds4

About (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 15927456) has the molecular formula C28H45N5O8 and a molecular weight of 579.70 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID15927456
Molecular FormulaC28H45N5O8
Molecular Weight579.70 g/mol
Exact Mass579.33
IUPAC Name(3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CO2)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C28H45N5O8/c1-15(2)22-27(38)32(7)23(16(3)4)28(39)31(6)17(5)24(35)29-11-10-21(34)41-20(13-18-14-40-18)26(37)33-12-8-9-19(33)25(36)30-22/h15-20,22-23H,8-14H2,1-7H3,(H,29,35)(H,30,36)/t17-,18?,19-,20+,22-,23-/m0/s1
InChIKeyNTROAGWHLVLIFR-KJNWBQRZSA-N
XLogP-0.33
TPSA157.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 15927456) is (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CO2)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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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 NTROAGWHLVLIFR-KJNWBQRZSA-N. The full InChI is InChI=1S/C28H45N5O8/c1-15(2)22-27(38)32(7)23(16(3)4)28(39)31(6)17(5)24(35)29-11-10-21(34)41-20(13-18-14-40-18)26(37)33-12-8-9-19(33)25(36)30-22/h15-20,22-23H,8-14H2,1-7H3,(H,29,35)(H,30,36)/t17-,18?,19-,20+,22-,23-/m0/s1.
What are the key properties of (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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 579.70 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(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 15927456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).